3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile

C14H17ClN2 — CID 102665289

IUPAC3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile
SMILESCN(Cc1ccc(C#N)cc1Cl)C1CCCC1
InChIInChI=1S/C14H17ClN2/c1-17(13-4-2-3-5-13)10-12-7-6-11(9-16)8-14(12)15/h6-8,13H,2-5,10H2,1H3
InChIKeyCKTBUMURQBLHCJ-UHFFFAOYSA-N
MW248.76 g/mol
LogP3.59
Rot. Bonds3

About 3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile

3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile (PubChem CID 102665289) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile
PubChem CID102665289
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile
SMILESCN(Cc1ccc(C#N)cc1Cl)C1CCCC1
InChIInChI=1S/C14H17ClN2/c1-17(13-4-2-3-5-13)10-12-7-6-11(9-16)8-14(12)15/h6-8,13H,2-5,10H2,1H3
InChIKeyCKTBUMURQBLHCJ-UHFFFAOYSA-N
XLogP3.59
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[cycloheptyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481012
4-[[cyclopentyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43213307
4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43409299
4-[[[2-(aminomethyl)cyclopentyl]-methylamino]methyl]-3-chlorobenzonitrile
CID 102669270
3-chloro-4-[[cyclopropyl(ethyl)amino]methyl]benzonitrile
CID 102665286
N-[(4-bromo-2-chlorophenyl)methyl]-N-methylcycloheptanamine
CID 113471328
3-chloro-4-[[piperidin-3-yl(propyl)amino]methyl]benzonitrile
CID 102669224
3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile
CID 102665322
3-chloro-4-[[2-cyanoethyl(methyl)amino]methyl]benzonitrile
CID 102665214
3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid
CID 102670029
3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile
CID 102665227
3-chloro-4-[(2-methylcyclohexyl)oxymethyl]benzonitrile
CID 102665812

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile (CID 102665289) is 3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile is CN(Cc1ccc(C#N)cc1Cl)C1CCCC1.
What is the InChIKey of 3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile?
The InChIKey is CKTBUMURQBLHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-17(13-4-2-3-5-13)10-12-7-6-11(9-16)8-14(12)15/h6-8,13H,2-5,10H2,1H3.
What are the key properties of 3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile?
3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile has a molecular weight of 248.76 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile is sourced from PubChem (CID 102665289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).