2-chloro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile

C16H21ClN2O — CID 133385081

IUPAC2-chloro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCC2CCCCC2O)cc1Cl
InChIInChI=1S/C16H21ClN2O/c17-15-10-14(8-7-13(15)11-18)19-9-3-5-12-4-1-2-6-16(12)20/h7-8,10,12,16,19-20H,1-6,9H2
InChIKeyOMPWCTCLRLXXTN-UHFFFAOYSA-N
MW292.81 g/mol
LogP3.95
Rot. Bonds5

About 2-chloro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile

2-chloro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile (PubChem CID 133385081) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 2-chloro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile
PubChem CID133385081
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name2-chloro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCC2CCCCC2O)cc1Cl
InChIInChI=1S/C16H21ClN2O/c17-15-10-14(8-7-13(15)11-18)19-9-3-5-12-4-1-2-6-16(12)20/h7-8,10,12,16,19-20H,1-6,9H2
InChIKeyOMPWCTCLRLXXTN-UHFFFAOYSA-N
XLogP3.95
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[[(1R,2S)-2-hydroxycyclopentyl]methylamino]benzonitrile
CID 95778487
2-chloro-4-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]benzonitrile
CID 95778489
2-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile
CID 62945557
4-(3-aminopropylamino)-2-chlorobenzonitrile
CID 62944504
3-fluoro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile
CID 133384912
2-chloro-4-[(2-hydroxycyclohexyl)amino]benzonitrile
CID 60883762
2-chloro-4-(pentylamino)benzonitrile
CID 43168369
2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 79040119
4-[3-(2-hydroxycyclohexyl)propylamino]-3-(trifluoromethyl)benzonitrile
CID 133384916
4-(3-cyclopentylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 106011514
3-(3-chloro-4-cyanophenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109396934
2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile
CID 115637379

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile (CID 133385081) is 2-chloro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile is N#Cc1ccc(NCCCC2CCCCC2O)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile?
The InChIKey is OMPWCTCLRLXXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c17-15-10-14(8-7-13(15)11-18)19-9-3-5-12-4-1-2-6-16(12)20/h7-8,10,12,16,19-20H,1-6,9H2.
What are the key properties of 2-chloro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile?
2-chloro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile has a molecular weight of 292.81 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile is sourced from PubChem (CID 133385081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).