4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethylbenzene-1,4-diamine

• ChemBase ID: 29610
• Molecular Formular: C17H21ClN2
• Molecular Mass: 288.81504
• Monoisotopic Mass: 288.13932636
• SMILES: c1(N(CC)CC)ccc(NCc2ccc(Cl)cc2)cc1
• Canonical SMILES: CCN(c1ccc(cc1)NCc1ccc(cc1)Cl)CC
• InChI: InChI=1S/C17H21ClN2/c1-3-20(4-2)17-11-9-16(10-12-17)19-13-14-5-7-15(18)8-6-14/h5-12,19H,3-4,13H2,1-2H3
• InChIKey: ORUOFTQRHQYLIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethylbenzene-1,4-diamine
• IUPAC Traditional name: 4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethylbenzene-1,4-diamine
• Synonyms: N1-(4-chlorobenzyl)-N4,N4-diethyl-1,4-benzenediamine

Database IDs

• MDL Number: MFCD03013658
• PubChem SID: 160992917
• PubChem CID: 5091737

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6740918
• LogD (pH = 7.4): 4.2701926
• Log P: 4.5962014
• Molar Refractivity: 89.595 cm^3
• Polarizability: 33.28074 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false