4-N-[(4-chlorophenyl)methyl]benzene-1,2,4-triamine

• ChemBase ID: 164109
• Molecular Formular: C13H14ClN3
• Molecular Mass: 247.72336
• Monoisotopic Mass: 247.08762514
• SMILES: c1c(ccc(c1)CNc1cc(c(cc1)N)N)Cl
• Canonical SMILES: Clc1ccc(cc1)CNc1ccc(c(c1)N)N
• InChI: InChI=1S/C13H14ClN3/c14-10-3-1-9(2-4-10)8-17-11-5-6-12(15)13(16)7-11/h1-7,17H,8,15-16H2
• InChIKey: QWWMRIAXTVBRAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N-[(4-chlorophenyl)methyl]benzene-1,2,4-triamine
• IUPAC Traditional name: 4-N-[(4-chlorophenyl)methyl]benzene-1,2,4-triamine
• Synonyms: N4-[(4-Chlorophenyl)methyl]-1,2,4-benzenetriamine; 4-(4-Chlorobenzylamino)-1,2-phenylenediamine

Database IDs

• CAS Number: 1076199-81-9
• PubChem SID: 162258244
• PubChem CID: 29975743

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4120767
• LogD (pH = 7.4): 2.0948172
• Log P: 2.11669
• Molar Refractivity: 75.07 cm^3
• Polarizability: 27.040743 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true