3-[(2-hydroxycyclohexyl)-methylamino]-4-[(1S)-1-hydroxyethyl]benzonitrile

C16H22N2O2 — CID 102632839

IUPAC3-[(2-hydroxycyclohexyl)-methylamino]-4-[(1S)-1-hydroxyethyl]benzonitrile
SMILESC[C@H](O)c1ccc(C#N)cc1N(C)C1CCCCC1O
InChIInChI=1S/C16H22N2O2/c1-11(19)13-8-7-12(10-17)9-15(13)18(2)14-5-3-4-6-16(14)20/h7-9,11,14,16,19-20H,3-6H2,1-2H3/t11-,14?,16?/m0/s1
InChIKeyFHFYGECHVWDCHH-WJFWJRBTSA-N
MW274.36 g/mol
LogP2.35
Rot. Bonds3

About 3-[(2-hydroxycyclohexyl)-methylamino]-4-[(1S)-1-hydroxyethyl]benzonitrile

3-[(2-hydroxycyclohexyl)-methylamino]-4-[(1S)-1-hydroxyethyl]benzonitrile (PubChem CID 102632839) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[(2-hydroxycyclohexyl)-methylamino]-4-[(1S)-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-hydroxycyclohexyl)-methylamino]-4-[(1S)-1-hydroxyethyl]benzonitrile
PubChem CID102632839
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[(2-hydroxycyclohexyl)-methylamino]-4-[(1S)-1-hydroxyethyl]benzonitrile
SMILESC[C@H](O)c1ccc(C#N)cc1N(C)C1CCCCC1O
InChIInChI=1S/C16H22N2O2/c1-11(19)13-8-7-12(10-17)9-15(13)18(2)14-5-3-4-6-16(14)20/h7-9,11,14,16,19-20H,3-6H2,1-2H3/t11-,14?,16?/m0/s1
InChIKeyFHFYGECHVWDCHH-WJFWJRBTSA-N
XLogP2.35
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-hydroxycyclohexyl)-methylamino]benzonitrile
CID 62983263
3-[cyclobutyl(3-hydroxypropyl)amino]-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 102864207
3-cyclopentylsulfanyl-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 113372987
4-[(1R)-1-hydroxyethyl]-3-[methyl(2-methylprop-2-enyl)amino]benzonitrile
CID 113498685
5-bromo-2-[(2-hydroxycyclohexyl)-methylamino]benzonitrile
CID 102632143
3-(cyclopentylmethylsulfanyl)-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 113372989
3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile
CID 107772290
3-methyl-4-[methyl-(2-methylcyclohexyl)amino]benzonitrile
CID 55194796
2-[(2-hydroxycyclohexyl)-methylamino]-4-methoxybenzonitrile
CID 102632147
2-[(2-hydroxycyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile
CID 102632167
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
4-[2-(1-hydroxyethyl)-N-methylanilino]benzonitrile
CID 62981699

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxycyclohexyl)-methylamino]-4-[(1S)-1-hydroxyethyl]benzonitrile?
The IUPAC name of 3-[(2-hydroxycyclohexyl)-methylamino]-4-[(1S)-1-hydroxyethyl]benzonitrile (CID 102632839) is 3-[(2-hydroxycyclohexyl)-methylamino]-4-[(1S)-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 3-[(2-hydroxycyclohexyl)-methylamino]-4-[(1S)-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 3-[(2-hydroxycyclohexyl)-methylamino]-4-[(1S)-1-hydroxyethyl]benzonitrile is C[C@H](O)c1ccc(C#N)cc1N(C)C1CCCCC1O.
What is the InChIKey of 3-[(2-hydroxycyclohexyl)-methylamino]-4-[(1S)-1-hydroxyethyl]benzonitrile?
The InChIKey is FHFYGECHVWDCHH-WJFWJRBTSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11(19)13-8-7-12(10-17)9-15(13)18(2)14-5-3-4-6-16(14)20/h7-9,11,14,16,19-20H,3-6H2,1-2H3/t11-,14?,16?/m0/s1.
What are the key properties of 3-[(2-hydroxycyclohexyl)-methylamino]-4-[(1S)-1-hydroxyethyl]benzonitrile?
3-[(2-hydroxycyclohexyl)-methylamino]-4-[(1S)-1-hydroxyethyl]benzonitrile has a molecular weight of 274.36 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxycyclohexyl)-methylamino]-4-[(1S)-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 102632839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).