2-chloro-4-[(2-hydroxy-2-methylcyclopentyl)amino]-3-methylbenzonitrile

C14H17ClN2O — CID 78105364

IUPAC2-chloro-4-[(2-hydroxy-2-methylcyclopentyl)amino]-3-methylbenzonitrile
SMILESCc1c(NC2CCCC2(C)O)ccc(C#N)c1Cl
InChIInChI=1S/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3
InChIKeyCXFSVKGROITHRY-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.24
Rot. Bonds2

About 2-chloro-4-[(2-hydroxy-2-methylcyclopentyl)amino]-3-methylbenzonitrile

2-chloro-4-[(2-hydroxy-2-methylcyclopentyl)amino]-3-methylbenzonitrile (PubChem CID 78105364) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 2-chloro-4-[(2-hydroxy-2-methylcyclopentyl)amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-hydroxy-2-methylcyclopentyl)amino]-3-methylbenzonitrile
PubChem CID78105364
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name2-chloro-4-[(2-hydroxy-2-methylcyclopentyl)amino]-3-methylbenzonitrile
SMILESCc1c(NC2CCCC2(C)O)ccc(C#N)c1Cl
InChIInChI=1S/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3
InChIKeyCXFSVKGROITHRY-UHFFFAOYSA-N
XLogP3.24
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-hydroxy-2-methylcyclopentyl)amino]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[(2-hydroxy-2-methylcyclopentyl)amino]-3-methylbenzonitrile (CID 78105364) is 2-chloro-4-[(2-hydroxy-2-methylcyclopentyl)amino]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-hydroxy-2-methylcyclopentyl)amino]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[(2-hydroxy-2-methylcyclopentyl)amino]-3-methylbenzonitrile is Cc1c(NC2CCCC2(C)O)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[(2-hydroxy-2-methylcyclopentyl)amino]-3-methylbenzonitrile?
The InChIKey is CXFSVKGROITHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3.
What are the key properties of 2-chloro-4-[(2-hydroxy-2-methylcyclopentyl)amino]-3-methylbenzonitrile?
2-chloro-4-[(2-hydroxy-2-methylcyclopentyl)amino]-3-methylbenzonitrile has a molecular weight of 264.76 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-hydroxy-2-methylcyclopentyl)amino]-3-methylbenzonitrile is sourced from PubChem (CID 78105364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).