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

C14H17ClN2O — CID 106129842

IUPAC3-chloro-4-[[(3-hydroxycyclopentyl)methylamino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCC2CCC(O)C2)c(Cl)c1
InChIInChI=1S/C14H17ClN2O/c15-14-6-10(7-16)1-3-12(14)9-17-8-11-2-4-13(18)5-11/h1,3,6,11,13,17-18H,2,4-5,8-9H2
InChIKeyPYBVVZFTIDMPLE-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.46
Rot. Bonds4

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

3-chloro-4-[[(3-hydroxycyclopentyl)methylamino]methyl]benzonitrile (PubChem CID 106129842) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 3-chloro-4-[[(3-hydroxycyclopentyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[(3-hydroxycyclopentyl)methylamino]methyl]benzonitrile
PubChem CID106129842
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name3-chloro-4-[[(3-hydroxycyclopentyl)methylamino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCC2CCC(O)C2)c(Cl)c1
InChIInChI=1S/C14H17ClN2O/c15-14-6-10(7-16)1-3-12(14)9-17-8-11-2-4-13(18)5-11/h1,3,6,11,13,17-18H,2,4-5,8-9H2
InChIKeyPYBVVZFTIDMPLE-UHFFFAOYSA-N
XLogP2.46
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(oxan-4-ylmethylamino)methyl]benzonitrile
CID 102664536
3-fluoro-4-[[(4-hydroxycyclohexyl)methylamino]methyl]benzonitrile
CID 106133058
3-chloro-4-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]benzonitrile
CID 102664693
3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699917
3-chloro-4-[(3-hydroxycyclohexyl)methylamino]benzonitrile
CID 114147400
3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclobutan-1-ol
CID 66005122
3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile
CID 106133266
3-[[(2,3-dichlorophenyl)methylamino]methyl]cyclopentan-1-ol
CID 103270651
4-chloro-2-[[(3-hydroxycyclopentyl)methylamino]methyl]phenol
CID 103270835
3-chloro-4-[[(2-chlorophenyl)methylamino]methyl]benzonitrile
CID 102663839
3-chloro-4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]benzonitrile
CID 114093478
3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile
CID 106669441

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(3-hydroxycyclopentyl)methylamino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[(3-hydroxycyclopentyl)methylamino]methyl]benzonitrile (CID 106129842) is 3-chloro-4-[[(3-hydroxycyclopentyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[(3-hydroxycyclopentyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[(3-hydroxycyclopentyl)methylamino]methyl]benzonitrile is N#Cc1ccc(CNCC2CCC(O)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[(3-hydroxycyclopentyl)methylamino]methyl]benzonitrile?
The InChIKey is PYBVVZFTIDMPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c15-14-6-10(7-16)1-3-12(14)9-17-8-11-2-4-13(18)5-11/h1,3,6,11,13,17-18H,2,4-5,8-9H2.
What are the key properties of 3-chloro-4-[[(3-hydroxycyclopentyl)methylamino]methyl]benzonitrile?
3-chloro-4-[[(3-hydroxycyclopentyl)methylamino]methyl]benzonitrile has a molecular weight of 264.76 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[(3-hydroxycyclopentyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 106129842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).