1-N-benzyl-1-N-methylbenzene-1,2-diamine

• ChemBase ID: 47598
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: N(c1c(N)cccc1)(Cc1ccccc1)C
• Canonical SMILES: CN(c1ccccc1N)Cc1ccccc1
• InChI: InChI=1S/C14H16N2/c1-16(11-12-7-3-2-4-8-12)14-10-6-5-9-13(14)15/h2-10H,11,15H2,1H3
• InChIKey: SFRQUJMDLVKDIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-benzyl-1-N-methylbenzene-1,2-diamine
• IUPAC Traditional name: 1-N-benzyl-1-N-methylbenzene-1,2-diamine
• Synonyms: N~1~-benzyl-N~1~-methyl-1,2-benzenediamine; 1-N-benzyl-1-N-methylbenzene-1,2-diamine

Database IDs

• MDL Number: MFCD07365120
• PubChem SID: 162052361
• PubChem CID: 20120456

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.952996
• LogD (pH = 7.4): 2.9765284
• Log P: 2.976837
• Molar Refractivity: 69.7996 cm^3
• Polarizability: 25.938774 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.848

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%