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

• ChemBase ID: 47807
• Molecular Formular: C9H14N2
• Molecular Mass: 150.22086
• Monoisotopic Mass: 150.11569846
• SMILES: c1(c(cc(cc1)N)C)N(C)C
• Canonical SMILES: Nc1ccc(c(c1)C)N(C)C
• InChI: InChI=1S/C9H14N2/c1-7-6-8(10)4-5-9(7)11(2)3/h4-6H,10H2,1-3H3
• InChIKey: JHGFAGAHQPLGOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 27746-11-8
• MDL Number: MFCD09965938
• PubChem SID: 162052570
• PubChem CID: 436365

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31178585
• LogD (pH = 7.4): 1.6318301
• Log P: 1.7657851
• Molar Refractivity: 50.2282 cm^3
• Polarizability: 18.070278 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