1-N-benzyl-1-N-ethyl-3-methylbenzene-1,4-diamine

• ChemBase ID: 47890
• Molecular Formular: C16H20N2
• Molecular Mass: 240.3434
• Monoisotopic Mass: 240.16264865
• SMILES: c1(N(Cc2ccccc2)CC)cc(c(cc1)N)C
• Canonical SMILES: CCN(c1ccc(c(c1)C)N)Cc1ccccc1
• InChI: InChI=1S/C16H20N2/c1-3-18(12-14-7-5-4-6-8-14)15-9-10-16(17)13(2)11-15/h4-11H,3,12,17H2,1-2H3
• InChIKey: UWNNKWMRSLQOTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-benzyl-1-N-ethyl-3-methylbenzene-1,4-diamine
• IUPAC Traditional name: 1-N-benzyl-1-N-ethyl-3-methylbenzene-1,4-diamine
• Synonyms: N-4-Benzyl-N-4-ethyl-2-methyl-1,4-benzenediamine

Database IDs

• MDL Number: MFCD12410394
• PubChem SID: 162052653
• PubChem CID: 43384880

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.983414
• LogD (pH = 7.4): 3.8136373
• Log P: 3.8470662
• Molar Refractivity: 79.5894 cm^3
• Polarizability: 29.549768 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