3-[2-(chloromethyl)-N-methylanilino]benzonitrile

C15H13ClN2 — CID 62981874

IUPAC3-[2-(chloromethyl)-N-methylanilino]benzonitrile
SMILESCN(c1cccc(C#N)c1)c1ccccc1CCl
InChIInChI=1S/C15H13ClN2/c1-18(14-7-4-5-12(9-14)11-17)15-8-3-2-6-13(15)10-16/h2-9H,10H2,1H3
InChIKeyNGJPQHCWOFEZIV-UHFFFAOYSA-N
MW256.74 g/mol
LogP4.06
Rot. Bonds3

About 3-[2-(chloromethyl)-N-methylanilino]benzonitrile

3-[2-(chloromethyl)-N-methylanilino]benzonitrile (PubChem CID 62981874) has the molecular formula C15H13ClN2 and a molecular weight of 256.74 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-N-methylanilino]benzonitrile.

Molecular Properties

Compound Name3-[2-(chloromethyl)-N-methylanilino]benzonitrile
PubChem CID62981874
Molecular FormulaC15H13ClN2
Molecular Weight256.74 g/mol
Exact Mass256.08
IUPAC Name3-[2-(chloromethyl)-N-methylanilino]benzonitrile
SMILESCN(c1cccc(C#N)c1)c1ccccc1CCl
InChIInChI=1S/C15H13ClN2/c1-18(14-7-4-5-12(9-14)11-17)15-8-3-2-6-13(15)10-16/h2-9H,10H2,1H3
InChIKeyNGJPQHCWOFEZIV-UHFFFAOYSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[3-chloro-2-(chloromethyl)-N-methylanilino]benzonitrile
CID 63567830
3-[methyl(naphthalen-1-yl)amino]benzonitrile
CID 70645311
3-chloro-4-(3-cyano-N-methylanilino)benzonitrile
CID 63094271
2-(3-cyano-N-methylanilino)-6-fluorobenzonitrile
CID 79513741
3-[4-(bromomethyl)-2-chloro-N-methylanilino]benzonitrile
CID 107083043
3-(4-ethyl-N-methylanilino)benzonitrile
CID 102816090
4-[2-(hydroxymethyl)-N-methylanilino]benzonitrile
CID 62981172
3-[(2-fluorophenyl)methyl-methylamino]benzonitrile
CID 47078108
5-bromo-2-(3-cyano-N-methylanilino)benzonitrile
CID 114890310
2-chloro-6-(3-cyano-N-methylanilino)pyridine-4-carbonitrile
CID 83076502
2-(3-cyano-N-methylanilino)-5-fluorobenzonitrile
CID 63673765
4-[4-chloro-2-(chloromethyl)-N-methylanilino]benzonitrile
CID 114846631

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-N-methylanilino]benzonitrile?
The IUPAC name of 3-[2-(chloromethyl)-N-methylanilino]benzonitrile (CID 62981874) is 3-[2-(chloromethyl)-N-methylanilino]benzonitrile.
What is the SMILES notation for 3-[2-(chloromethyl)-N-methylanilino]benzonitrile?
The canonical SMILES for 3-[2-(chloromethyl)-N-methylanilino]benzonitrile is CN(c1cccc(C#N)c1)c1ccccc1CCl.
What is the InChIKey of 3-[2-(chloromethyl)-N-methylanilino]benzonitrile?
The InChIKey is NGJPQHCWOFEZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2/c1-18(14-7-4-5-12(9-14)11-17)15-8-3-2-6-13(15)10-16/h2-9H,10H2,1H3.
What are the key properties of 3-[2-(chloromethyl)-N-methylanilino]benzonitrile?
3-[2-(chloromethyl)-N-methylanilino]benzonitrile has a molecular weight of 256.74 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-N-methylanilino]benzonitrile is sourced from PubChem (CID 62981874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).