3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile

C14H17ClN2O — CID 65110580

IUPAC3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCC2(O)CCCCC2)c(Cl)c1
InChIInChI=1S/C14H17ClN2O/c15-12-8-11(9-16)4-5-13(12)17-10-14(18)6-2-1-3-7-14/h4-5,8,17-18H,1-3,6-7,10H2
InChIKeyONELHSJQBVDXKR-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.32
Rot. Bonds3

About 3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile

3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile (PubChem CID 65110580) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile
PubChem CID65110580
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCC2(O)CCCCC2)c(Cl)c1
InChIInChI=1S/C14H17ClN2O/c15-12-8-11(9-16)4-5-13(12)17-10-14(18)6-2-1-3-7-14/h4-5,8,17-18H,1-3,6-7,10H2
InChIKeyONELHSJQBVDXKR-UHFFFAOYSA-N
XLogP3.32
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[(4-amino-2-chloroanilino)methyl]cycloheptan-1-ol
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3-chloro-4-[(1-ethylcyclopentyl)methylamino]benzonitrile
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4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile
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3-chloro-4-[(2-methylthiolan-2-yl)methylamino]benzonitrile
CID 80724637
2-chloro-5-cyano-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 80704617
2-[(1-hydroxycycloheptyl)methylamino]pyridine-4-carbonitrile
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2-[(1-hydroxycycloheptyl)methylamino]-5-methylbenzonitrile
CID 107931306
1-[(2-bromo-4-chloroanilino)methyl]cyclohexan-1-ol
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3-chloro-4-(piperidin-1-ylamino)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile (CID 65110580) is 3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile is N#Cc1ccc(NCC2(O)CCCCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile?
The InChIKey is ONELHSJQBVDXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c15-12-8-11(9-16)4-5-13(12)17-10-14(18)6-2-1-3-7-14/h4-5,8,17-18H,1-3,6-7,10H2.
What are the key properties of 3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile?
3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile has a molecular weight of 264.76 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile is sourced from PubChem (CID 65110580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).