3-chloro-4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzonitrile

C15H19ClN2O — CID 102664906

IUPAC3-chloro-4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCC2(CO)CCCC2)c(Cl)c1
InChIInChI=1S/C15H19ClN2O/c16-14-7-12(8-17)3-4-13(14)9-18-10-15(11-19)5-1-2-6-15/h3-4,7,18-19H,1-2,5-6,9-11H2
InChIKeyIHLXLIZKAUXLTH-UHFFFAOYSA-N
MW278.78 g/mol
LogP2.85
Rot. Bonds5

About 3-chloro-4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzonitrile

3-chloro-4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzonitrile (PubChem CID 102664906) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 3-chloro-4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzonitrile
PubChem CID102664906
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name3-chloro-4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCC2(CO)CCCC2)c(Cl)c1
InChIInChI=1S/C15H19ClN2O/c16-14-7-12(8-17)3-4-13(14)9-18-10-15(11-19)5-1-2-6-15/h3-4,7,18-19H,1-2,5-6,9-11H2
InChIKeyIHLXLIZKAUXLTH-UHFFFAOYSA-N
XLogP2.85
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile
CID 114480615
[1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 115454769
3-chloro-4-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]benzonitrile
CID 102664693
3-chloro-4-[[(2-chlorophenyl)methylamino]methyl]benzonitrile
CID 102663839
[1-[[(2,6-dichlorophenyl)methylamino]methyl]cyclopentyl]methanol
CID 113293557
N-[[1-(chloromethyl)cyclopentyl]methyl]-1-(2,4-dichlorophenyl)methanamine
CID 115363288
(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid
CID 102669063
[1-[[(2,6-dichlorophenyl)methylamino]methyl]cyclohexyl]methanol
CID 103965941
3-chloro-4-[(oxan-4-ylmethylamino)methyl]benzonitrile
CID 102664536
[1-[[(4-chlorothiophen-2-yl)methylamino]methyl]cyclopentyl]methanol
CID 115358901
[1-[[(3-chloro-4-methylphenyl)methylamino]methyl]cyclopentyl]methanol
CID 106817015
3-chloro-4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]benzonitrile
CID 114093478

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzonitrile (CID 102664906) is 3-chloro-4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzonitrile is N#Cc1ccc(CNCC2(CO)CCCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzonitrile?
The InChIKey is IHLXLIZKAUXLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c16-14-7-12(8-17)3-4-13(14)9-18-10-15(11-19)5-1-2-6-15/h3-4,7,18-19H,1-2,5-6,9-11H2.
What are the key properties of 3-chloro-4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzonitrile?
3-chloro-4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzonitrile has a molecular weight of 278.78 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 102664906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).