Standard Compound Records

Database Entry: cq_03185

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:5-Methoxytryptamine
Synonyms:5-Methoxytryptamine;1H-Indole-3-ethanamine, 5-methoxy- (9CI);2-(5-Methoxyindol-3-yl)ethylamine;3-(2-Aminoethyl)-5-methoxyindole;5-22-12-00018 (Beilstein Handbook Reference);5-Mot;5MOT;608-07-1;BRN 0145587;EINECS 210-153-7;INDOLE, 3-(2-AMINOETHYL)-5-METHOXY-;Meksamin (free base);Methoxytryptamine;Mexamine;Mexamine base;NSC 56422;2-(5-methoxy-1H-indol-3-yl)ethanamine;Lopac-M-6628;Meksamin
Molecular Weight:190.24166
Formula:C11H14N2O
CAS:608-07-1
Isomeric SMILES:COC1=CC2=C(C=C1)NC=C2CCN
Canonical SMILES:COC1=CC2=C(C=C1)NC=C2CCN
InChI:InChI=1/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
Experimental Water Solubility:
Predicted Water Solubility:10.8 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 0.84 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.41 [Predicted by ALOGPS]; 1.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C05659
PubChem SID:155150
PubChem CID:1833
ChemIDplus:000608071
CHEBI:
HMDB:|HMDB04095|
PDB Component ID:
MetaCyc ID:|N-ACETYL-5-METHOXY-TRYPTAMINE|
UM-BBD ID:
BMRB ID:|5_methoxytryptamine|

NMR related

MMCD Experimental_NMR: expnmr_00644 ||

HMDB_EXPERIMENTAL_HSQC: HMDB04095||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1262115,8,9,101155.8N_AN_AN_A
2C3191420,22,522109.5N_AN_AN_A
3C3201519,23,633112.0N_AN_AN_A
4C3211622,24,766102.0N_AN_AN_A
5C3181325,17,477123.0N_AN_AN_A
6C2282327,25,13,144432.0N_AN_AN_A
7C2272228,16,11,125543.0N_AN_AN_A
8C4221719,21,1599155.5N_AN_AN_A
9C4231820,24,171111128.5N_AN_AN_A
10C4241921,23,251010128.5N_AN_AN_A
11C4252018,28,2488111.0N_AN_AN_A
12N161127,1,21212N_AN_AN_AN_A
13N171218,23,31313N_AN_AN_AN_A
14O151026,221414N_AN_AN_AN_A
15H8726N_AN_A3.8N_AN_AN_A
16H9726N_AN_A3.8N_AN_AN_A
17H10726N_AN_A3.8N_AN_AN_A
18H13928N_AN_A2.69N_AN_AN_A
19H14928N_AN_A2.69N_AN_AN_A
20H11827N_AN_A2.92N_AN_AN_A
21H12827N_AN_A2.92N_AN_AN_A
22H5419N_AN_A7.0N_AN_AN_A
23H6520N_AN_A7.22N_AN_AN_A
24H7621N_AN_A7.08N_AN_AN_A
25H4318N_AN_A7.18N_AN_AN_A
26H1116N_AN_A2.0N_AN_AN_A
27H2116N_AN_A2.0N_AN_AN_A
28H3217N_AN_A10.85N_AN_AN_A

Mass Spectra related

C12N14 Mass data:190.110613082
C13N14 Mass data:201.147516298
C12N15 Mass data:192.104682868
C13N15 Mass data:203.141586084

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; atc; ath; atu; baa; bab; ban; bar; bat; bba; bbu; bca; bce; bcl; bcz; bfl; bfs; bga; bha; bja; bld; bli; blo; bma; bmb; bme; bms; bpe; bps; bsu; bth; btk; buc; cab; cac; cal; cbu; cca; ccr; cdi; cef; cgb; cgl; cho; chy; cjk; cme; cne; cpa; cpe; cpj; cpn; cps; cpt; cpv; cta; ctc; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dpyo; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; efa; egma; egra; ehi; ehvu; eles; emtr; eosa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; zma; fnu; ftu; gka; gox; gsu; gvi; hdu; hhe; hin; hit; hma; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mhj; mhp; mhy; mlo; mma; mmo; mmp; mmu; mmy; mpa; msu; msy; mtc; mtu; neu; nfa; ngo; nma; nme; nph; oih; pac; pae; par; pcu; pfa; pfl; pgi; pha; plu; pma; pmm; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; rty; sac; sag; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; ssp; stc; sth; stl; stm; stt; sty; syc; syn; syw; tac; tbr; tcr; tel; tfu; tpv; tte; tth; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; xac; xcb; xcc; xfa; xft; xoo; ype; ypk; ypm; yps; aau; abo; aha; ape; aph; ava; azo; bcc; bci; bfr; bmf; bpm; bpn; bte; btl; bxe; cel; cfa; cff; chu; cno; cpf; cpr; cya; cyb; dde; dre; ech; eci; ecsv; emte; esja; espu; ezma; fal; fra; ftf; fth; gbe; gfo; gga; gme; hac; hch; hne; hpa; hwa; ko; ldb; lma; lsa; lsl; lwe; mav; mcp; mes; msm; mst; mta; mxa; noc; nse; nwi; osa; pca; pen; pfo; plt; ptr; rbe; rde; ret; rha; rle; saa; sab; sao; sat; spd; sph; spi; spj; spk; sru; syd; sye; syf; syg; tbd; xcv; xla; xtr; ade; afm; ani; aor; apl; bay; bbk; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; cba; cbd; cbf; cbh; cbo; ccv; cdf; cfe; cha; cjd; cjj; ckl; cmi; dno; dpkn; dsy; fps; ftl; ftw; har; hbu; hip; hiq; lbu; lip; llm; mbb; mbu; mfa; mms; mpt; msi; nis; nmc; ots; pap; pic; rci; rpe; sen; spf; spu; ssa; sun; syr; syx; tan; vco; vok; xom; yen; ypi
Location:Fridge C UW Box 4 C1
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: