1-N,1-N,4-trimethylbenzene-1,2-diamine

• ChemBase ID: 47681
• Molecular Formular: C9H14N2
• Molecular Mass: 150.22086
• Monoisotopic Mass: 150.11569846
• SMILES: c1(c(cc(cc1)C)N)N(C)C
• Canonical SMILES: Cc1ccc(c(c1)N)N(C)C
• InChI: InChI=1S/C9H14N2/c1-7-4-5-9(11(2)3)8(10)6-7/h4-6H,10H2,1-3H3
• InChIKey: VBPHFCKSOJIZJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N,4-trimethylbenzene-1,2-diamine
• IUPAC Traditional name: 1-N,1-N,4-trimethylbenzene-1,2-diamine
• Synonyms: N~1~,N~1~,4-Trimethyl-1,2-benzenediamine; (2-amino-4-methylphenyl)dimethylamine

Database IDs

• CAS Number: 183251-82-3
• MDL Number: MFCD09971264
• PubChem SID: 162052444
• PubChem CID: 17605661

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6071446
• LogD (pH = 7.4): 1.7633791
• Log P: 1.7657851
• Molar Refractivity: 50.2282 cm^3
• Polarizability: 18.070988 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false