1-N-benzyl-1-N,4-dimethylbenzene-1,2-diamine

• ChemBase ID: 47702
• Molecular Formular: C15H18N2
• Molecular Mass: 226.31682
• Monoisotopic Mass: 226.14699859
• SMILES: c1(N(Cc2ccccc2)C)c(cc(cc1)C)N
• Canonical SMILES: Cc1ccc(c(c1)N)N(Cc1ccccc1)C
• InChI: InChI=1S/C15H18N2/c1-12-8-9-15(14(16)10-12)17(2)11-13-6-4-3-5-7-13/h3-10H,11,16H2,1-2H3
• InChIKey: TYRYDQLDGFJNIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-benzyl-1-N,4-dimethylbenzene-1,2-diamine
• IUPAC Traditional name: 1-N-benzyl-1-N,4-dimethylbenzene-1,2-diamine
• Synonyms: N~1~-Benzyl-N~1~,4-dimethyl-1,2-benzenediamine

Database IDs

• MDL Number: MFCD11645448
• PubChem SID: 162052465
• PubChem CID: 43349390

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4503288
• LogD (pH = 7.4): 3.4897318
• Log P: 3.4902582
• Molar Refractivity: 74.8408 cm^3
• Polarizability: 27.703775 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false