Standard Compound Records

Database Entry: cq_00407

2D-Structure

3D-Structure

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Basic Information

Name:Cyclohexylamine;Cyclohexanamine
Synonyms:Cyclohexylamine;Cyclohexanamine;1-Aminocyclohexane;1-Cyclohexylamine;108-91-8;143247-75-0;157973-60-9;4-12-00-00008 (Beilstein Handbook Reference);AI3-15323;Aminocyclohexane;Aminohexahydrobenzene;Aniline, hexahydro-;BRN 0471175;Benzenamine, hexahydro-;CCRIS 3645;CHA;CYCLOHEXYLAMINE;Cyclohexylamine [UN2357] [Corrosive];EINECS 203-629-0;HSDB 918;Hexahydroaniline;Hexahydrobenzenamine;UN2357;cyclohexanamine;Cyclohexyl amine
Molecular Weight:99.17412
Formula:C6H13N
CAS:108-91-8;143247-75-0;157973-60-9
Isomeric SMILES:C1CCC(CC1)N
Canonical SMILES:C1CCC(CC1)N
InChI:InChI=1/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2
Experimental Water Solubility:1E+006 mg/L [MERCK INDEX (1996)]
Predicted Water Solubility:7.88 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.49 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.30 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00571
PubChem SID:151078
PubChem CID:7965
ChemIDplus:000108918
CHEBI:15773
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0690|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00324 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C218916,20,9,104436.5N_AN_A36.75
2C216818,15,5,62222.9N_AN_A25.11
3C215716,17,3,41128.0N_AN_A25.78
4C217815,19,7,83222.9N_AN_A25.11
5C219917,20,11,125436.5N_AN_A36.75
6C3201018,19,14,136650.3N_AN_A50.47
7N14620,1,277N_AN_AN_AN_A
8H9418N_AN_A1.535N_AN_AN_A
9H10418N_AN_A1.785N_AN_AN_A
10H5316N_AN_A1.39N_AN_AN_A
11H6316N_AN_A1.49N_AN_AN_A
12H3215N_AN_A1.435N_AN_AN_A
13H4215N_AN_A1.465N_AN_AN_A
14H7317N_AN_A1.39N_AN_AN_A
15H8317N_AN_A1.49N_AN_AN_A
16H11419N_AN_A1.535N_AN_AN_A
17H12419N_AN_A1.785N_AN_AN_A
18H13520N_AN_A2.57N_AN_AN_A
19H1114N_AN_A2.0N_AN_AN_A
20H2114N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:99.1047994225
C13N14 Mass data:105.124928449
C12N15 Mass data:100.101834316
C13N15 Mass data:106.121963343

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; atc; ath; atu; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bha; bhe; bja; blo; bma; bmb; bme; bms; bpa; bps; bsu; btk; cac; ccr; cef; cgb; cgl; cjk; cpe; ctc; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dra; dsba; dsmi; dspd; dtni; dyli; e; a; eca; ecc; ece; ecj; eco; ecs; efa; fnu; ftu; gka; hit; hma; hsa; lac; lin; ljo; lmf; lmo; lpf; lpl; lpn; lpp; map; mbo; mlo; mma; mmu; mpa; mtc; mtu; nfa; nph; oih; pac; pfl; pha; plu; pmu; ppr; psb; psp; pst; pto; rba; reu; rno; rpa; rso; rsp; sac; sai; sam; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; s; a; sil; sma; sme; son; spa; spb; spn; spr; spt; spz; sso; ssp; sth; stm; stt; sty; tbr; tcr; tde; tfu; tma; vch; vfi; vpa; vvu; vvy; xft; ype; ypk; ypm; yps; aau; abo; aha; ape; azo; bmf; bpm; bte; btl; bxe; chu; chy; cje; cjr; dcnb; dre; eba; eci; ecsv; emte; esja; espu; fal; fra; ftf; fth; gbe; gfo; hac; hch; hhe; hne; hpa; hpj; hpy; hso; hwa; ko; lic; lil; lma; lsl; lwe; mag; mav; mle; msm; mxa; osa; pae; pai; pat; pen; pfo; ppu; ptr; rde; reh; ret; rha; rle; rme; rru; sab; sbo; sdy; sph; spi; spj; spk; sru; ssc; ssn; tth; ttj; xla; ypa; ypn; ade; afm; ani; aor; apl; bay; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; cbf; cbo; ccv; cfa; cha; cmi; dge; dpkn; dpyo; dsy; ecv; fps; ftw; gga; har; mbb; mms; mpt; msi; nmc; pap; pau; pic; rci; sao; sat; sen; sfv; shn; sit; spu; ssa; syr; syx; ypi
Location:
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:|cq_13598|
Comments: