[1-amino-3-(4-octylphenyl)cyclohexyl]methanol

C21H35NO — CID 68937152

IUPAC[1-amino-3-(4-octylphenyl)cyclohexyl]methanol
SMILESCCCCCCCCc1ccc(C2CCCC(N)(CO)C2)cc1
InChIInChI=1S/C21H35NO/c1-2-3-4-5-6-7-9-18-11-13-19(14-12-18)20-10-8-15-21(22,16-20)17-23/h11-14,20,23H,2-10,15-17,22H2,1H3
InChIKeyKSPCHFCCQGXUMW-UHFFFAOYSA-N
MW317.52 g/mol
LogP4.94
Rot. Bonds9

About [1-amino-3-(4-octylphenyl)cyclohexyl]methanol

[1-amino-3-(4-octylphenyl)cyclohexyl]methanol (PubChem CID 68937152) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is [1-amino-3-(4-octylphenyl)cyclohexyl]methanol.

Molecular Properties

Compound Name[1-amino-3-(4-octylphenyl)cyclohexyl]methanol
PubChem CID68937152
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name[1-amino-3-(4-octylphenyl)cyclohexyl]methanol
SMILESCCCCCCCCc1ccc(C2CCCC(N)(CO)C2)cc1
InChIInChI=1S/C21H35NO/c1-2-3-4-5-6-7-9-18-11-13-19(14-12-18)20-10-8-15-21(22,16-20)17-23/h11-14,20,23H,2-10,15-17,22H2,1H3
InChIKeyKSPCHFCCQGXUMW-UHFFFAOYSA-N
XLogP4.94
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.52
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(3S)-1-amino-3-(4-octylphenyl)cyclopentyl]methanol
CID 25009740
[(1S,3S)-1-amino-3-(4-heptylphenyl)cyclopentyl]methyl dihydrogen phosphate
CID 68942543
[1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]phosphonic acid
CID 11995898
[(1S,3R)-1-amino-3-(4-heptoxyphenyl)cyclopentyl]methanol
CID 68940187
[(1R,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamic acid
CID 68939894
[(1S,2S)-1-amino-2-[(4-octylphenyl)methyl]cyclopentyl]methanol
CID 25256705
[(1R,3S)-1-amino-3-[4-(7-methoxyheptyl)phenyl]cyclopentyl]methanol;trans-methyl (1R,3S)-1-amino-3-[4-(7-methoxyheptyl)phenyl]cyclopentane-1-carboxylate
CID 159219495
[(1R,3S)-1-amino-3-(5-octylthiophen-2-yl)cyclopentyl]methanol
CID 46853547
[(1S,3R)-1-amino-3-(4-hex-1-ynylphenyl)cyclopentyl]methanol
CID 68941625
1-[[4-(3,3-dimethylcyclohexyl)phenyl]methyl]cyclopropan-1-amine
CID 117397294
tert-butyl N-[(1S,3S)-1-(hydroxymethyl)-3-(4-octylphenyl)cyclopentyl]carbamate
CID 134956578
4-[1-(4-hydroxyphenyl)-4-(4-octylphenyl)cyclohexyl]phenol
CID 19429970

Frequently Asked Questions

What is the IUPAC name of [1-amino-3-(4-octylphenyl)cyclohexyl]methanol?
The IUPAC name of [1-amino-3-(4-octylphenyl)cyclohexyl]methanol (CID 68937152) is [1-amino-3-(4-octylphenyl)cyclohexyl]methanol.
What is the SMILES notation for [1-amino-3-(4-octylphenyl)cyclohexyl]methanol?
The canonical SMILES for [1-amino-3-(4-octylphenyl)cyclohexyl]methanol is CCCCCCCCc1ccc(C2CCCC(N)(CO)C2)cc1.
What is the InChIKey of [1-amino-3-(4-octylphenyl)cyclohexyl]methanol?
The InChIKey is KSPCHFCCQGXUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO/c1-2-3-4-5-6-7-9-18-11-13-19(14-12-18)20-10-8-15-21(22,16-20)17-23/h11-14,20,23H,2-10,15-17,22H2,1H3.
What are the key properties of [1-amino-3-(4-octylphenyl)cyclohexyl]methanol?
[1-amino-3-(4-octylphenyl)cyclohexyl]methanol has a molecular weight of 317.52 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-(4-octylphenyl)cyclohexyl]methanol is sourced from PubChem (CID 68937152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).