3-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]benzonitrile

C14H18N2O — CID 93355798

IUPAC3-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CN[C@@H]2CCCC[C@@H]2O)c1
InChIInChI=1S/C14H18N2O/c15-9-11-4-3-5-12(8-11)10-16-13-6-1-2-7-14(13)17/h3-5,8,13-14,16-17H,1-2,6-7,10H2/t13-,14+/m1/s1
InChIKeyYRJMKLQUOYALNS-KGLIPLIRSA-N
MW230.31 g/mol
LogP1.95
Rot. Bonds3

About 3-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]benzonitrile

3-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]benzonitrile (PubChem CID 93355798) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]benzonitrile
PubChem CID93355798
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CN[C@@H]2CCCC[C@@H]2O)c1
InChIInChI=1S/C14H18N2O/c15-9-11-4-3-5-12(8-11)10-16-13-6-1-2-7-14(13)17/h3-5,8,13-14,16-17H,1-2,6-7,10H2/t13-,14+/m1/s1
InChIKeyYRJMKLQUOYALNS-KGLIPLIRSA-N
XLogP1.95
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2-hydroxycyclohexyl)amino]methyl]benzonitrile
CID 55024109
3-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile
CID 51683301
trans-(1R,2R)-2-[(3-methylphenyl)methylamino]cyclohexan-1-ol
CID 93382278
(1R)-2-(benzylamino)cyclohexan-1-ol
CID 67149916
3-[[(2,3-dimethylcyclopentyl)amino]methyl]benzonitrile
CID 64908206
3-[[(4-methoxycyclohexyl)amino]methyl]benzonitrile
CID 113414372
cis-(1S,2R)-2-(benzylamino)cyclooctan-1-ol
CID 129411683
trans-(1R,2R)-2-[(3-methylphenyl)methylamino]cyclopentan-1-ol
CID 93382274
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
CID 47161592
3-[(spiro[4.5]decan-8-ylamino)methyl]benzonitrile
CID 114817461
3-[(azepan-4-ylamino)methyl]benzonitrile
CID 103981588
2-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 62367003

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]benzonitrile (CID 93355798) is 3-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]benzonitrile is N#Cc1cccc(CN[C@@H]2CCCC[C@@H]2O)c1.
What is the InChIKey of 3-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]benzonitrile?
The InChIKey is YRJMKLQUOYALNS-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H18N2O/c15-9-11-4-3-5-12(8-11)10-16-13-6-1-2-7-14(13)17/h3-5,8,13-14,16-17H,1-2,6-7,10H2/t13-,14+/m1/s1.
What are the key properties of 3-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]benzonitrile?
3-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]benzonitrile has a molecular weight of 230.31 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]benzonitrile is sourced from PubChem (CID 93355798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).