4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile

C13H15ClN2O — CID 63083467

IUPAC4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NC1(CO)CCCC1
InChIInChI=1S/C13H15ClN2O/c14-11-4-3-10(8-15)12(7-11)16-13(9-17)5-1-2-6-13/h3-4,7,16-17H,1-2,5-6,9H2
InChIKeyCZRPZLUELGXOQV-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.93
Rot. Bonds3

About 4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile

4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile (PubChem CID 63083467) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile
PubChem CID63083467
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NC1(CO)CCCC1
InChIInChI=1S/C13H15ClN2O/c14-11-4-3-10(8-15)12(7-11)16-13(9-17)5-1-2-6-13/h3-4,7,16-17H,1-2,5-6,9H2
InChIKeyCZRPZLUELGXOQV-UHFFFAOYSA-N
XLogP2.93
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile
CID 63083817
2-[1-(5-chloro-2-cyanoanilino)cyclobutyl]acetic acid
CID 79846241
4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
CID 114905281
4-chloro-2-[[1-[(dimethylamino)methyl]cyclohexyl]amino]benzonitrile
CID 66703641
1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid
CID 63082412
[1-(2-amino-5-chloroanilino)cyclohexyl]methanol
CID 115468903
5-amino-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
CID 55087026
4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 115669087
2-[1-(2-cyano-5-methylanilino)cyclopentyl]acetic acid
CID 64701166
2-[[4-(hydroxymethyl)oxan-4-yl]amino]-4-methylbenzonitrile
CID 106299844
3-(5-chloro-2-cyanoanilino)oxolane-3-carboxylic acid
CID 64889069
4-(5-chloro-2-cyanoanilino)oxane-4-carboxylic acid
CID 115292193

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile?
The IUPAC name of 4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile (CID 63083467) is 4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile is N#Cc1ccc(Cl)cc1NC1(CO)CCCC1.
What is the InChIKey of 4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile?
The InChIKey is CZRPZLUELGXOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c14-11-4-3-10(8-15)12(7-11)16-13(9-17)5-1-2-6-13/h3-4,7,16-17H,1-2,5-6,9H2.
What are the key properties of 4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile?
4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile has a molecular weight of 250.73 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile is sourced from PubChem (CID 63083467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).