1-N-benzyl-1-N-ethylbenzene-1,2-diamine

• ChemBase ID: 47603
• Molecular Formular: C15H18N2
• Molecular Mass: 226.31682
• Monoisotopic Mass: 226.14699859
• SMILES: N(c1c(N)cccc1)(Cc1ccccc1)CC
• Canonical SMILES: CCN(c1ccccc1N)Cc1ccccc1
• InChI: InChI=1S/C15H18N2/c1-2-17(12-13-8-4-3-5-9-13)15-11-7-6-10-14(15)16/h3-11H,2,12,16H2,1H3
• InChIKey: UUWREYOLKGVJIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-benzyl-1-N-ethylbenzene-1,2-diamine
• IUPAC Traditional name: 1-N-benzyl-1-N-ethylbenzene-1,2-diamine
• Synonyms: N~1~-benzyl-N~1~-ethyl-1,2-benzenediamine

Database IDs

• MDL Number: MFCD07365121
• PubChem SID: 162052366
• PubChem CID: 23459376

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3028705
• LogD (pH = 7.4): 3.3332434
• Log P: 3.3336449
• Molar Refractivity: 74.5482 cm^3
• Polarizability: 27.785578 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false