2-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]benzonitrile

C15H19ClN2O — CID 62945046

IUPAC2-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]benzonitrile
SMILESCC1CCCC(CO)(Nc2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C15H19ClN2O/c1-11-3-2-6-15(8-11,10-19)18-13-5-4-12(9-17)14(16)7-13/h4-5,7,11,18-19H,2-3,6,8,10H2,1H3
InChIKeySPLRSCFZZCEQTO-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.56
Rot. Bonds3

About 2-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]benzonitrile

2-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]benzonitrile (PubChem CID 62945046) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 2-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]benzonitrile
PubChem CID62945046
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name2-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]benzonitrile
SMILESCC1CCCC(CO)(Nc2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C15H19ClN2O/c1-11-3-2-6-15(8-11,10-19)18-13-5-4-12(9-17)14(16)7-13/h4-5,7,11,18-19H,2-3,6,8,10H2,1H3
InChIKeySPLRSCFZZCEQTO-UHFFFAOYSA-N
XLogP3.56
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]acetonitrile
CID 102624255
2-chloro-6-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]pyridine-4-carbonitrile
CID 83076666
2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-3-methylbenzonitrile
CID 107111129
1-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]ethanone
CID 104612733
3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-4-nitrobenzonitrile
CID 104713642
[1-(2-amino-6-chloroanilino)-3-methylcyclohexyl]methanol
CID 62551812
2-cyano-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzenesulfonamide
CID 62527401
4-chloro-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile
CID 63083817
N-(3-chloro-4-cyanophenyl)-3-methylpiperidine-1-carboxamide
CID 47197271
[1-[(6-chloropyrimidin-4-yl)amino]-3-methylcyclohexyl]methanol
CID 62553573
4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile
CID 62525674
2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]acetonitrile
CID 62553552

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]benzonitrile (CID 62945046) is 2-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]benzonitrile is CC1CCCC(CO)(Nc2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]benzonitrile?
The InChIKey is SPLRSCFZZCEQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-11-3-2-6-15(8-11,10-19)18-13-5-4-12(9-17)14(16)7-13/h4-5,7,11,18-19H,2-3,6,8,10H2,1H3.
What are the key properties of 2-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]benzonitrile?
2-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]benzonitrile has a molecular weight of 278.78 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]benzonitrile is sourced from PubChem (CID 62945046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).