4-chloro-2-[(3-hydroxycyclopentyl)methylamino]benzonitrile

C13H15ClN2O — CID 103269778

IUPAC4-chloro-2-[(3-hydroxycyclopentyl)methylamino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCC1CCC(O)C1
InChIInChI=1S/C13H15ClN2O/c14-11-3-2-10(7-15)13(6-11)16-8-9-1-4-12(17)5-9/h2-3,6,9,12,16-17H,1,4-5,8H2
InChIKeyWSNAERRJGXQSGF-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.78
Rot. Bonds3

About 4-chloro-2-[(3-hydroxycyclopentyl)methylamino]benzonitrile

4-chloro-2-[(3-hydroxycyclopentyl)methylamino]benzonitrile (PubChem CID 103269778) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 4-chloro-2-[(3-hydroxycyclopentyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(3-hydroxycyclopentyl)methylamino]benzonitrile
PubChem CID103269778
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name4-chloro-2-[(3-hydroxycyclopentyl)methylamino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCC1CCC(O)C1
InChIInChI=1S/C13H15ClN2O/c14-11-3-2-10(7-15)13(6-11)16-8-9-1-4-12(17)5-9/h2-3,6,9,12,16-17H,1,4-5,8H2
InChIKeyWSNAERRJGXQSGF-UHFFFAOYSA-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

4-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile
CID 63511847
3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
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2-[(3-hydroxycyclohexyl)methylamino]-4-methylbenzonitrile
CID 114147390
4-[(3-hydroxycyclopentyl)methylamino]naphthalene-1-carbonitrile
CID 106128337
2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzonitrile
CID 106136057
4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile
CID 63082092
4-chloro-2-(3-cyclopropylpropylamino)benzonitrile
CID 115637534
4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 62655811
2-(2-bicyclo[2.2.1]heptanylmethylamino)-4-chlorobenzonitrile
CID 63683527
4-chloro-2-[(1,1-dioxothiolan-2-yl)methylamino]benzonitrile
CID 81039334
5-chloro-2-cyano-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide
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5-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile
CID 63511523

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-hydroxycyclopentyl)methylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[(3-hydroxycyclopentyl)methylamino]benzonitrile (CID 103269778) is 4-chloro-2-[(3-hydroxycyclopentyl)methylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(3-hydroxycyclopentyl)methylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(3-hydroxycyclopentyl)methylamino]benzonitrile is N#Cc1ccc(Cl)cc1NCC1CCC(O)C1.
What is the InChIKey of 4-chloro-2-[(3-hydroxycyclopentyl)methylamino]benzonitrile?
The InChIKey is WSNAERRJGXQSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c14-11-3-2-10(7-15)13(6-11)16-8-9-1-4-12(17)5-9/h2-3,6,9,12,16-17H,1,4-5,8H2.
What are the key properties of 4-chloro-2-[(3-hydroxycyclopentyl)methylamino]benzonitrile?
4-chloro-2-[(3-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 4-chloro-2-[(3-hydroxycyclopentyl)methylamino]benzonitrile is sourced from PubChem (CID 103269778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).