1-N-{2-[(2-aminophenyl)amino]ethyl}benzene-1,2-diamine

• ChemBase ID: 78504
• Molecular Formular: C14H18N4
• Molecular Mass: 242.31952
• Monoisotopic Mass: 242.1531466
• SMILES: N(c1ccccc1N)CCNc1c(cccc1)N
• Canonical SMILES: Nc1ccccc1NCCNc1ccccc1N
• InChI: InChI=1S/C14H18N4/c15-11-5-1-3-7-13(11)17-9-10-18-14-8-4-2-6-12(14)16/h1-8,17-18H,9-10,15-16H2
• InChIKey: QPPNMXFQUZHBAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-{2-[(2-aminophenyl)amino]ethyl}benzene-1,2-diamine
• IUPAC Traditional name: 1-N-{2-[(2-aminophenyl)amino]ethyl}benzene-1,2-diamine
• Synonyms: N,N'-Bis(2'-aminophenyl)ethylene diamine

Database IDs

• CAS Number: 16825-43-7
• MDL Number: MFCD08056204
• PubChem SID: 162043270
• PubChem CID: 13351467

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.8791205
• LogD (pH = 7.4): 1.0599344
• Log P: 1.0626711
• Molar Refractivity: 79.9354 cm^3
• Polarizability: 28.183535 Å^3
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic