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

C12H15ClN2 — CID 63223475

IUPAC3-[2-(chloromethyl)-N-methylanilino]butanenitrile
SMILESCC(CC#N)N(C)c1ccccc1CCl
InChIInChI=1S/C12H15ClN2/c1-10(7-8-14)15(2)12-6-4-3-5-11(12)9-13/h3-6,10H,7,9H2,1-2H3
InChIKeySMUKEUDNZRWZEH-UHFFFAOYSA-N
MW222.72 g/mol
LogP3.16
Rot. Bonds4

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

3-[2-(chloromethyl)-N-methylanilino]butanenitrile (PubChem CID 63223475) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-N-methylanilino]butanenitrile.

Molecular Properties

Compound Name3-[2-(chloromethyl)-N-methylanilino]butanenitrile
PubChem CID63223475
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name3-[2-(chloromethyl)-N-methylanilino]butanenitrile
SMILESCC(CC#N)N(C)c1ccccc1CCl
InChIInChI=1S/C12H15ClN2/c1-10(7-8-14)15(2)12-6-4-3-5-11(12)9-13/h3-6,10H,7,9H2,1-2H3
InChIKeySMUKEUDNZRWZEH-UHFFFAOYSA-N
XLogP3.16
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 53.16
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-(2-bromo-N-methylanilino)butanenitrile
CID 82119794
2-(chloromethyl)-N-methyl-N-propan-2-ylaniline
CID 28946352
3-(3-chloro-N,2-dimethylanilino)butanenitrile
CID 82114706
3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile
CID 61360593
3-[2-(1-aminoethyl)-3-methoxy-N-methylanilino]butanenitrile
CID 113389009
2-amino-3-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
CID 115546069
3-(N,4-dimethylanilino)butanenitrile
CID 82111722
3-[(3-bromo-4-pyridinyl)-methylamino]butanenitrile
CID 104776572
3-(2-amino-N,4-dimethylanilino)butanenitrile
CID 63225776
3-[(6-chloro-2-phenylpyrimidin-4-yl)-methylamino]butanenitrile
CID 115914801
3-(2-amino-5-bromo-N-methylanilino)butanenitrile
CID 65342249
2-[butan-2-yl(methyl)amino]benzonitrile
CID 43273059

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-N-methylanilino]butanenitrile?
The IUPAC name of 3-[2-(chloromethyl)-N-methylanilino]butanenitrile (CID 63223475) is 3-[2-(chloromethyl)-N-methylanilino]butanenitrile.
What is the SMILES notation for 3-[2-(chloromethyl)-N-methylanilino]butanenitrile?
The canonical SMILES for 3-[2-(chloromethyl)-N-methylanilino]butanenitrile is CC(CC#N)N(C)c1ccccc1CCl.
What is the InChIKey of 3-[2-(chloromethyl)-N-methylanilino]butanenitrile?
The InChIKey is SMUKEUDNZRWZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-10(7-8-14)15(2)12-6-4-3-5-11(12)9-13/h3-6,10H,7,9H2,1-2H3.
What are the key properties of 3-[2-(chloromethyl)-N-methylanilino]butanenitrile?
3-[2-(chloromethyl)-N-methylanilino]butanenitrile has a molecular weight of 222.72 g/mol, XLogP of 3.16, 4 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]butanenitrile is sourced from PubChem (CID 63223475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).