2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile

C14H17ClN2 — CID 63657360

IUPAC2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile
SMILESCN(CC1CCCC1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H17ClN2/c1-17(10-11-4-2-3-5-11)13-7-6-12(9-16)14(15)8-13/h6-8,11H,2-5,10H2,1H3
InChIKeyDUUIQNUTIJAASC-UHFFFAOYSA-N
MW248.76 g/mol
LogP3.84
Rot. Bonds3

About 2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile

2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile (PubChem CID 63657360) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile
PubChem CID63657360
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile
SMILESCN(CC1CCCC1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H17ClN2/c1-17(10-11-4-2-3-5-11)13-7-6-12(9-16)14(15)8-13/h6-8,11H,2-5,10H2,1H3
InChIKeyDUUIQNUTIJAASC-UHFFFAOYSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-2-chlorobenzonitrile
CID 63682489
(3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid
CID 68802581
2-chloro-4-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 62944238
2-[cyclohexylmethyl(methyl)amino]-4-methylbenzonitrile
CID 63512288
3-chloro-2-[cyclobutylmethyl(methyl)amino]benzonitrile
CID 133322090
2-chloro-4-[piperidin-4-ylmethyl(propan-2-yl)amino]benzonitrile
CID 79719772
2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile
CID 62944337
2-chloro-4-[cyclobutylmethyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile;cyclopropanecarbaldehyde
CID 143704263
4-acetyl-2-[cyclopentylmethyl(methyl)amino]benzonitrile
CID 133457008
3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 81291757
2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 24990489
2-chloro-4-[2-ethoxyethyl(methyl)amino]benzonitrile
CID 81056253

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile?
The IUPAC name of 2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile (CID 63657360) is 2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile is CN(CC1CCCC1)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile?
The InChIKey is DUUIQNUTIJAASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-17(10-11-4-2-3-5-11)13-7-6-12(9-16)14(15)8-13/h6-8,11H,2-5,10H2,1H3.
What are the key properties of 2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile?
2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile has a molecular weight of 248.76 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile is sourced from PubChem (CID 63657360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).