1-N,1-N-diethyl-4-methylbenzene-1,2-diamine

• ChemBase ID: 47683
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: c1(c(cc(cc1)C)N)N(CC)CC
• Canonical SMILES: CCN(c1ccc(cc1N)C)CC
• InChI: InChI=1S/C11H18N2/c1-4-13(5-2)11-7-6-9(3)8-10(11)12/h6-8H,4-5,12H2,1-3H3
• InChIKey: FXBGZOIAEQTWCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-diethyl-4-methylbenzene-1,2-diamine
• IUPAC Traditional name: 1-N,1-N-diethyl-4-methylbenzene-1,2-diamine
• Synonyms: N~1~,N~1~-Diethyl-4-methyl-1,2-benzenediamine; (2-amino-4-methylphenyl)diethylamine

Database IDs

• CAS Number: 946761-64-4
• MDL Number: MFCD11505282
• PubChem SID: 162052446
• PubChem CID: 17605662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9303901
• LogD (pH = 7.4): 2.4656963
• Log P: 2.479401
• Molar Refractivity: 59.7254 cm^3
• Polarizability: 21.763159 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