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

C14H17ClN2O — CID 107807263

IUPAC3-chloro-4-[(3-methoxycyclohexyl)amino]benzonitrile
SMILESCOC1CCCC(Nc2ccc(C#N)cc2Cl)C1
InChIInChI=1S/C14H17ClN2O/c1-18-12-4-2-3-11(8-12)17-14-6-5-10(9-16)7-13(14)15/h5-7,11-12,17H,2-4,8H2,1H3
InChIKeyDVOHGAWQLJRRKJ-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.58
Rot. Bonds3

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

3-chloro-4-[(3-methoxycyclohexyl)amino]benzonitrile (PubChem CID 107807263) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 3-chloro-4-[(3-methoxycyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(3-methoxycyclohexyl)amino]benzonitrile
PubChem CID107807263
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name3-chloro-4-[(3-methoxycyclohexyl)amino]benzonitrile
SMILESCOC1CCCC(Nc2ccc(C#N)cc2Cl)C1
InChIInChI=1S/C14H17ClN2O/c1-18-12-4-2-3-11(8-12)17-14-6-5-10(9-16)7-13(14)15/h5-7,11-12,17H,2-4,8H2,1H3
InChIKeyDVOHGAWQLJRRKJ-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-[(4-methoxycyclohexyl)amino]benzonitrile
CID 107807193
4-[(3-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile
CID 103826245
3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile
CID 107807300
2-chloro-N-(3-methoxycyclohexyl)-4-nitroaniline
CID 103826236
4-[(4-tert-butylcycloheptyl)amino]-3-chlorobenzonitrile
CID 107807566
3-chloro-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzonitrile
CID 65472772
3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile
CID 107807559
4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile
CID 63092581
4-[(3-aminocyclobutyl)amino]-3-chlorobenzonitrile
CID 63092112
4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile
CID 63092937
4-[(3-cyclopropylcyclohexyl)amino]-3-methoxybenzonitrile
CID 104848126
2-[(3-methoxycyclohexyl)amino]-6-methylbenzonitrile
CID 114002933

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-methoxycyclohexyl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[(3-methoxycyclohexyl)amino]benzonitrile (CID 107807263) is 3-chloro-4-[(3-methoxycyclohexyl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(3-methoxycyclohexyl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(3-methoxycyclohexyl)amino]benzonitrile is COC1CCCC(Nc2ccc(C#N)cc2Cl)C1.
What is the InChIKey of 3-chloro-4-[(3-methoxycyclohexyl)amino]benzonitrile?
The InChIKey is DVOHGAWQLJRRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-18-12-4-2-3-11(8-12)17-14-6-5-10(9-16)7-13(14)15/h5-7,11-12,17H,2-4,8H2,1H3.
What are the key properties of 3-chloro-4-[(3-methoxycyclohexyl)amino]benzonitrile?
3-chloro-4-[(3-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-[(3-methoxycyclohexyl)amino]benzonitrile is sourced from PubChem (CID 107807263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).