N-[(2,4-dichlorophenyl)methyl]-3,4-dimethylaniline

• ChemBase ID: 29506
• Molecular Formular: C15H15Cl2N
• Molecular Mass: 280.1923
• Monoisotopic Mass: 279.05815485
• SMILES: c1(c(CNc2cc(c(cc2)C)C)ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)CNc1ccc(c(c1)C)C
• InChI: InChI=1S/C15H15Cl2N/c1-10-3-6-14(7-11(10)2)18-9-12-4-5-13(16)8-15(12)17/h3-8,18H,9H2,1-2H3
• InChIKey: QCMMVVRDKNPIKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dichlorophenyl)methyl]-3,4-dimethylaniline
• IUPAC Traditional name: N-[(2,4-dichlorophenyl)methyl]-3,4-dimethylaniline
• Synonyms: N-(2,4-Dichlorobenzyl)-3,4-dimethylaniline

Database IDs

• MDL Number: MFCD03210786
• PubChem SID: 160992813
• PubChem CID: 24043856

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.372222
• LogD (pH = 7.4): 5.404995
• Log P: 5.4054294
• Molar Refractivity: 80.5564 cm^3
• Polarizability: 30.159168 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false