2-[benzyl(methyl)amino]-4-chlorobenzonitrile

C15H13ClN2 — CID 55180617

IUPAC2-[benzyl(methyl)amino]-4-chlorobenzonitrile
SMILESCN(Cc1ccccc1)c1cc(Cl)ccc1C#N
InChIInChI=1S/C15H13ClN2/c1-18(11-12-5-3-2-4-6-12)15-9-14(16)8-7-13(15)10-17/h2-9H,11H2,1H3
InChIKeyGXOAHEBLLUMRRI-UHFFFAOYSA-N
MW256.74 g/mol
LogP3.85
Rot. Bonds3

About 2-[benzyl(methyl)amino]-4-chlorobenzonitrile

2-[benzyl(methyl)amino]-4-chlorobenzonitrile (PubChem CID 55180617) has the molecular formula C15H13ClN2 and a molecular weight of 256.74 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-4-chlorobenzonitrile
PubChem CID55180617
Molecular FormulaC15H13ClN2
Molecular Weight256.74 g/mol
Exact Mass256.08
IUPAC Name2-[benzyl(methyl)amino]-4-chlorobenzonitrile
SMILESCN(Cc1ccccc1)c1cc(Cl)ccc1C#N
InChIInChI=1S/C15H13ClN2/c1-18(11-12-5-3-2-4-6-12)15-9-14(16)8-7-13(15)10-17/h2-9H,11H2,1H3
InChIKeyGXOAHEBLLUMRRI-UHFFFAOYSA-N
XLogP3.85
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.74
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-[methyl(2-methylpropyl)amino]benzonitrile
CID 63094076
4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile
CID 63083146
5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 62493898
2-amino-3-[(3-chlorophenyl)methyl-methylamino]benzonitrile
CID 104716421
2-bromo-4-[(3-chlorophenyl)methyl-methylamino]-3-fluorobenzonitrile
CID 107533312
3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile
CID 115468933
N-benzyl-N-(5-chloro-2-cyanophenyl)-4-(methylsulfonylmethyl)benzamide
CID 86895858
4-[(2-amino-5-chloro-N-methylanilino)methyl]-2-methoxybenzonitrile
CID 107466223
2-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
CID 43420438
2-[(3-aminophenyl)methyl-ethylamino]-4-chlorobenzonitrile
CID 63083830
N-benzyl-N-(5-chloro-2-cyanophenyl)-2-ethylcyclopentane-1-carboxamide
CID 166327412
4-chloro-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzonitrile
CID 55173458

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-4-chlorobenzonitrile?
The IUPAC name of 2-[benzyl(methyl)amino]-4-chlorobenzonitrile (CID 55180617) is 2-[benzyl(methyl)amino]-4-chlorobenzonitrile.
What is the SMILES notation for 2-[benzyl(methyl)amino]-4-chlorobenzonitrile?
The canonical SMILES for 2-[benzyl(methyl)amino]-4-chlorobenzonitrile is CN(Cc1ccccc1)c1cc(Cl)ccc1C#N.
What is the InChIKey of 2-[benzyl(methyl)amino]-4-chlorobenzonitrile?
The InChIKey is GXOAHEBLLUMRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2/c1-18(11-12-5-3-2-4-6-12)15-9-14(16)8-7-13(15)10-17/h2-9H,11H2,1H3.
What are the key properties of 2-[benzyl(methyl)amino]-4-chlorobenzonitrile?
2-[benzyl(methyl)amino]-4-chlorobenzonitrile has a molecular weight of 256.74 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-4-chlorobenzonitrile is sourced from PubChem (CID 55180617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).