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

C15H19ClN2O — CID 63083817

IUPAC4-chloro-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile
SMILESCC1CCC(CO)(Nc2cc(Cl)ccc2C#N)CC1
InChIInChI=1S/C15H19ClN2O/c1-11-4-6-15(10-19,7-5-11)18-14-8-13(16)3-2-12(14)9-17/h2-3,8,11,18-19H,4-7,10H2,1H3
InChIKeyMKBSRDDGOROWQF-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.56
Rot. Bonds3

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

4-chloro-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile (PubChem CID 63083817) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 4-chloro-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile
PubChem CID63083817
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name4-chloro-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile
SMILESCC1CCC(CO)(Nc2cc(Cl)ccc2C#N)CC1
InChIInChI=1S/C15H19ClN2O/c1-11-4-6-15(10-19,7-5-11)18-14-8-13(16)3-2-12(14)9-17/h2-3,8,11,18-19H,4-7,10H2,1H3
InChIKeyMKBSRDDGOROWQF-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

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Related Compounds

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4-amino-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile
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4-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile
CID 63511847
4-chloro-2-[[1-[(dimethylamino)methyl]cyclohexyl]amino]benzonitrile
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4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile
CID 62525674
2-[[4-(hydroxymethyl)oxan-4-yl]amino]-4-methylbenzonitrile
CID 106299844
4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
CID 114905281
[1-(2-fluoro-4-nitroanilino)-4-methylcyclohexyl]methanol
CID 62526018
4-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 62527504
1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid
CID 63082412
2-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]benzonitrile
CID 62945046

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile?
The IUPAC name of 4-chloro-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile (CID 63083817) is 4-chloro-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile is CC1CCC(CO)(Nc2cc(Cl)ccc2C#N)CC1.
What is the InChIKey of 4-chloro-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile?
The InChIKey is MKBSRDDGOROWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-11-4-6-15(10-19,7-5-11)18-14-8-13(16)3-2-12(14)9-17/h2-3,8,11,18-19H,4-7,10H2,1H3.
What are the key properties of 4-chloro-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile?
4-chloro-2-[[1-(hydroxymethyl)-4-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 4-chloro-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile is sourced from PubChem (CID 63083817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).