1-N-[(2-aminophenyl)methyl]benzene-1,2-diamine

• ChemBase ID: 51001
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: N(Cc1c(N)cccc1)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1CNc1ccccc1N
• InChI: InChI=1S/C13H15N3/c14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)15/h1-8,16H,9,14-15H2
• InChIKey: NVDBRWNSRBMUGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-[(2-aminophenyl)methyl]benzene-1,2-diamine
• IUPAC Traditional name: 1-N-[(2-aminophenyl)methyl]benzene-1,2-diamine
• Synonyms: N~1~-(2-aminobenzyl)-1,2-benzenediamine; N1-(2-Aminobenzyl)-1,2-benzenediamine

Database IDs

• CAS Number: 14573-33-2
• MDL Number: MFCD14584822
• PubChem SID: 162055764
• PubChem CID: 13266640

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4700264
• LogD (pH = 7.4): 1.5120862
• Log P: 1.5126451
• Molar Refractivity: 70.2652 cm^3
• Polarizability: 25.209341 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%