1-N-butyl-1-N-methylbenzene-1,2-diamine

• ChemBase ID: 47588
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: c1(N(CCCC)C)c(N)cccc1
• Canonical SMILES: CCCCN(c1ccccc1N)C
• InChI: InChI=1S/C11H18N2/c1-3-4-9-13(2)11-8-6-5-7-10(11)12/h5-8H,3-4,9,12H2,1-2H3
• InChIKey: UCIBWFNCOHMDMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-butyl-1-N-methylbenzene-1,2-diamine
• IUPAC Traditional name: 1-N-butyl-1-N-methylbenzene-1,2-diamine
• Synonyms: N~1~-butyl-N~1~-methyl-1,2-benzenediamine

Database IDs

• MDL Number: MFCD09811629
• PubChem SID: 162052351
• PubChem CID: 23460383

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3894844
• LogD (pH = 7.4): 2.5733323
• Log P: 2.5762627
• Molar Refractivity: 59.0606 cm^3
• Polarizability: 21.844347 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