1-N,1-N-diethyl-3-methylbenzene-1,4-diamine

• ChemBase ID: 47865
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: c1(cc(c(cc1)N)C)N(CC)CC
• Canonical SMILES: CCN(c1ccc(c(c1)C)N)CC
• InChI: InChI=1S/C11H18N2/c1-4-13(5-2)10-6-7-11(12)9(3)8-10/h6-8H,4-5,12H2,1-3H3
• InChIKey: XBTWVJKPQPQTDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-diethyl-3-methylbenzene-1,4-diamine
• IUPAC Traditional name: 1-N,1-N-diethyl-3-methylbenzene-1,4-diamine
• Synonyms: N-4,N-4-Diethyl-2-methyl-1,4-benzenediamine

Database IDs

• CAS Number: 148-71-0
• MDL Number: MFCD00137576
• PubChem SID: 162052628
• PubChem CID: 67364

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.35864913
• LogD (pH = 7.4): 2.0216608
• Log P: 2.479401
• Molar Refractivity: 59.7254 cm^3
• Polarizability: 21.762386 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