1-N-butyl-1-N,2-dimethylbenzene-1,4-diamine

• ChemBase ID: 47814
• Molecular Formular: C12H20N2
• Molecular Mass: 192.3006
• Monoisotopic Mass: 192.16264865
• SMILES: c1(c(cc(cc1)N)C)N(CCCC)C
• Canonical SMILES: CCCCN(c1ccc(cc1C)N)C
• InChI: InChI=1S/C12H20N2/c1-4-5-8-14(3)12-7-6-11(13)9-10(12)2/h6-7,9H,4-5,8,13H2,1-3H3
• InChIKey: LTGXRDDKEUKHQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-butyl-1-N,2-dimethylbenzene-1,4-diamine
• IUPAC Traditional name: 1-N-butyl-1-N,2-dimethylbenzene-1,4-diamine
• Synonyms: N-1-Butyl-N-1,(2-dimethyl)-1,4-benzenediamine

Database IDs

• MDL Number: MFCD11214013
• PubChem SID: 162052577
• PubChem CID: 43165466

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1770192
• LogD (pH = 7.4): 2.7650216
• Log P: 3.089684
• Molar Refractivity: 64.1018 cm^3
• Polarizability: 23.60898 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