2-chloro-4-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]benzonitrile

C13H15ClN2O — CID 95778489

IUPAC2-chloro-4-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]benzonitrile
SMILESN#Cc1ccc(NC[C@H]2CCC[C@H]2O)cc1Cl
InChIInChI=1S/C13H15ClN2O/c14-12-6-11(5-4-9(12)7-15)16-8-10-2-1-3-13(10)17/h4-6,10,13,16-17H,1-3,8H2/t10-,13-/m1/s1
InChIKeyLBZYLOBIZMBZCN-ZWNOBZJWSA-N
MW250.73 g/mol
LogP2.78
Rot. Bonds3

About 2-chloro-4-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]benzonitrile

2-chloro-4-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]benzonitrile (PubChem CID 95778489) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-chloro-4-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]benzonitrile
PubChem CID95778489
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name2-chloro-4-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]benzonitrile
SMILESN#Cc1ccc(NC[C@H]2CCC[C@H]2O)cc1Cl
InChIInChI=1S/C13H15ClN2O/c14-12-6-11(5-4-9(12)7-15)16-8-10-2-1-3-13(10)17/h4-6,10,13,16-17H,1-3,8H2/t10-,13-/m1/s1
InChIKeyLBZYLOBIZMBZCN-ZWNOBZJWSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[[(1R,2S)-2-hydroxycyclopentyl]methylamino]benzonitrile
CID 95778487
2-chloro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile
CID 133385081
2-amino-5-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 115499554
3-chloro-2-[(2-hydroxycyclopentyl)methylamino]benzonitrile
CID 133324072
2-chloro-4-[(2-methyloxolan-3-yl)methylamino]benzonitrile
CID 114105793
3-(3-chloro-4-cyanophenyl)-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109396934
4-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 64911456
2-chloro-4-[(2-hydroxycyclohexyl)amino]benzonitrile
CID 60883762
2-chloro-4-(oxan-3-ylmethylamino)benzonitrile
CID 62945030
N-(3-chloro-4-cyanophenyl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]propanamide
CID 109398109
2-[2-amino-5-[(2-hydroxycyclopentyl)methylamino]phenyl]acetonitrile
CID 102624457
2-chloro-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzonitrile
CID 62946348

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]benzonitrile (CID 95778489) is 2-chloro-4-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]benzonitrile is N#Cc1ccc(NC[C@H]2CCC[C@H]2O)cc1Cl.
What is the InChIKey of 2-chloro-4-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]benzonitrile?
The InChIKey is LBZYLOBIZMBZCN-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H15ClN2O/c14-12-6-11(5-4-9(12)7-15)16-8-10-2-1-3-13(10)17/h4-6,10,13,16-17H,1-3,8H2/t10-,13-/m1/s1.
What are the key properties of 2-chloro-4-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]benzonitrile?
2-chloro-4-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]benzonitrile has a molecular weight of 250.73 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]benzonitrile is sourced from PubChem (CID 95778489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).