1-N-benzylbenzene-1,2-diamine

• ChemBase ID: 91141
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: Nc1c(cccc1)NCc1ccccc1
• Canonical SMILES: Nc1ccccc1NCc1ccccc1
• InChI: InChI=1S/C13H14N2/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9,15H,10,14H2
• InChIKey: ZOBQXWFQMOJTJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-benzylbenzene-1,2-diamine; N1-benzylbenzene-1,2-diamine
• IUPAC Traditional name: 1-N-benzylbenzene-1,2-diamine; N1-benzylbenzene-1,2-diamine
• Synonyms: N-Benzyl-1,2-diaminobenzene; N-Benzyl-benzene-1,2-diamine

Database IDs

• CAS Number: 5822-13-9
• MDL Number: MFCD03094682
• PubChem SID: 162077845
• PubChem CID: 2735482

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.304317
• LogD (pH = 7.4): 2.3410814
• Log P: 2.341571
• Molar Refractivity: 65.5648 cm^3
• Polarizability: 24.092615 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 96%