Standard Compound Records

Database Entry: cq_00284

2D-Structure

3D-Structure

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Basic Information

Name:Tryptamine;3-(2-Aminoethyl)indole
Synonyms:Tryptamine;3-(2-Aminoethyl)indole;(Amino-2 ethyl)-3 indole [French];1H-Indole-3-ethanamine;2-(3-Indolyl)ethylamine;2-(Indol-3-yl)ethylamine;343-94-2;34685-69-3;5-22-10-00045 (Beilstein Handbook Reference);61-54-1;BRN 0125513;EINECS 200-510-5;Indol-3-ethylamine;Indole, 3-(2-aminoethyl)-;TRYPTAMINE;2-(1H-indol-3-yl)ethanamine;HMDB00303;;(3-Indolyl)ethylamine;2-(1H-Indol-3-yl)ethylamine;2-Indol-3-yl-aethylamin;2-indol-3-yl-ethylamine;3-(2-Aminoethyl)-1H-indole;3-Indoleethanamine;3-Indoleethylamine;Tryptamin;2-(1H-indol-3-yl)-ethylamine
Molecular Weight:160.21568
Formula:C10H12N2
CAS:343-94-2;34685-69-3;61-54-1
Isomeric SMILES:C1=CC=C2C(=C1)C(=CN2)CCN
Canonical SMILES:C1=CC=C2C(=C1)C(=CN2)CCN
InChI:InChI=1/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
Experimental Water Solubility:
Predicted Water Solubility:33.0 mg/mL [MEYLAN,WM et al. (1996)]; 1.55 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.55 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.21 [Predicted by ALOGPS]; 1.4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00398
PubChem SID:148980
PubChem CID:1150
ChemIDplus:000061541
CHEBI:16765
HMDB:|HMDB00303|
PDB Component ID:|TSS|
MetaCyc ID:|TRYPTAMINE|
UM-BBD ID:
BMRB ID:|tryptamine|

NMR related

MMCD Experimental_NMR: expnmr_00196 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00303||

HMDB_EXPERIMENTAL_HSQC: HMDB00303||

HMDB_PREDICTED_HNMR: HMDB00303 ||

HMDB_PREDICTED_CNMR: HMDB00303 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3171416,19,611122.0N_AN_AN_A
2C3161317,18,522120.0N_AN_AN_A
3C3191617,21,833119.0N_AN_AN_A
4C3181516,20,744111.0N_AN_AN_A
5C3151222,14,477123.0N_AN_AN_A
6C2242123,22,11,125532.0N_AN_AN_A
7C2232024,13,9,106643.0N_AN_AN_A
8C4211819,20,2299127.5N_AN_AN_A
9C4201718,21,141010136.5N_AN_AN_A
10C4221915,24,2188111.0N_AN_AN_A
11N131023,1,21111N_AN_AN_AN_A
12N141115,20,31212N_AN_AN_AN_A
13H11924N_AN_A2.69N_AN_AN_A
14H12924N_AN_A2.69N_AN_AN_A
15H9823N_AN_A2.92N_AN_AN_A
16H10823N_AN_A2.92N_AN_AN_A
17H6517N_AN_A6.97N_AN_AN_A
18H5416N_AN_A7.13N_AN_AN_A
19H8719N_AN_A7.58N_AN_AN_A
20H7618N_AN_A7.34N_AN_AN_A
21H4315N_AN_A7.18N_AN_AN_A
22H1113N_AN_A2.0N_AN_AN_A
23H2113N_AN_A2.0N_AN_AN_A
24H3214N_AN_A10.85N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00303||

C12N14 Mass data:160.100048396
C13N14 Mass data:170.133596774
C12N15 Mass data:162.094118182
C13N15 Mass data:172.12766656

Miscellanea

Order_Status:DONE
Organism:ago; ana; ath; ava; baa; ban; bar; bat; bba; bca; bce; bcz; btk; bur; cal; cel; cme; cne; daga; dame; dbmo; dcbr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dre; dtni; dyli; eath; ebna; ecj; eco; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; eppa; epta; esbi; esof; estu; etae; evv; ezma; hsa; lic; lil; lpn; lpp; map; mbo; mlo; mmu; mpa; mtc; mtu; nfa; noc; nwi; par; ppu; reu; rno; sai; sil; sme; spo; sso; ype; ypk; ypm; yps; aau; aba; art; azo; bch; bcn; bta; cfa; chu; cya; cyb; dde; dra; dvl; dvu; ecsv; esja; espu; evvi; fra; gfo; ko; mkm; mmc; mmr; msm; mva; nca; osa; pat; pen; pfo; ptr; reh; ret; rha; rpb; rxy; sit; sru; ssc; sus; syd; syf; ter; xac; xcb; xcc; xcv; xla; xtr; ypa; ypn; avar240292; bbro518; bcer226900; bjap224911; cvio243365; goxy290633; hche349521; hmar272569; human; lint189518; lpne272624; meta; mlot381; mmaz192952; msme246196; neur228410; noce323261; nwin323098; pflu205922; rpal258594; rsol305; ssol2287; ypes187410; afm; afw; ang; ani; aor; bbt; bra; bxe; dge; gga; mbb; mgi; mjl; pau; pcr; pic; ppf; rde; rpe; sen; spu; swi; tet; xau; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: