N-[(2,4-dichlorophenyl)methyl]-2,4,6-trimethylaniline

• ChemBase ID: 28882
• Molecular Formular: C16H17Cl2N
• Molecular Mass: 294.21888
• Monoisotopic Mass: 293.07380491
• SMILES: c1(NCc2c(cc(cc2)Cl)Cl)c(cc(cc1C)C)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)CNc1c(C)cc(cc1C)C
• InChI: InChI=1S/C16H17Cl2N/c1-10-6-11(2)16(12(3)7-10)19-9-13-4-5-14(17)8-15(13)18/h4-8,19H,9H2,1-3H3
• InChIKey: AERLIJXUHWADGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dichlorophenyl)methyl]-2,4,6-trimethylaniline
• IUPAC Traditional name: N-[(2,4-dichlorophenyl)methyl]-2,4,6-trimethylaniline
• Synonyms: N-(2,4-Dichlorobenzyl)-2,4,6-trimethylaniline

Database IDs

• MDL Number: MFCD03210795
• PubChem SID: 160992189
• PubChem CID: 23760743

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.898349
• LogD (pH = 7.4): 5.9185863
• Log P: 5.9188504
• Molar Refractivity: 85.5976 cm^3
• Polarizability: 31.923744 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