3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile

C14H17ClN2O — CID 107807193

IUPAC3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile
SMILESCOC1CCC(Nc2ccc(C#N)cc2Cl)CC1
InChIInChI=1S/C14H17ClN2O/c1-18-12-5-3-11(4-6-12)17-14-7-2-10(9-16)8-13(14)15/h2,7-8,11-12,17H,3-6H2,1H3
InChIKeyVGQFLVAHBXDWPZ-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.58
Rot. Bonds3

About 3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile

3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile (PubChem CID 107807193) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile
PubChem CID107807193
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile
SMILESCOC1CCC(Nc2ccc(C#N)cc2Cl)CC1
InChIInChI=1S/C14H17ClN2O/c1-18-12-5-3-11(4-6-12)17-14-7-2-10(9-16)8-13(14)15/h2,7-8,11-12,17H,3-6H2,1H3
InChIKeyVGQFLVAHBXDWPZ-UHFFFAOYSA-N
XLogP3.58
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(3-methoxycyclohexyl)amino]benzonitrile
CID 107807263
3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile
CID 107807559
4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile
CID 63092581
3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile
CID 107807300
2-chloro-4-iodo-N-(4-methoxycyclohexyl)aniline
CID 113414367
4-[(4-tert-butylcycloheptyl)amino]-3-chlorobenzonitrile
CID 107807566
4-[(3-aminocyclobutyl)amino]-3-chlorobenzonitrile
CID 63092112
4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile
CID 63092937
3-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile
CID 107807654
3-chloro-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzonitrile
CID 65472772
3-chloro-4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzonitrile
CID 114003381
3-chloro-4-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile
CID 114003389

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile (CID 107807193) is 3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile is COC1CCC(Nc2ccc(C#N)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile?
The InChIKey is VGQFLVAHBXDWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-18-12-5-3-11(4-6-12)17-14-7-2-10(9-16)8-13(14)15/h2,7-8,11-12,17H,3-6H2,1H3.
What are the key properties of 3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile?
3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile has a molecular weight of 264.76 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile is sourced from PubChem (CID 107807193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).