1-N-butyl-1-N-methylbenzene-1,4-diamine

• ChemBase ID: 47765
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: c1(N(CCCC)C)ccc(N)cc1
• Canonical SMILES: CCCCN(c1ccc(cc1)N)C
• InChI: InChI=1S/C11H18N2/c1-3-4-9-13(2)11-7-5-10(12)6-8-11/h5-8H,3-4,9,12H2,1-2H3
• InChIKey: YEMIAPOPTRUFTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-butyl-1-N-methylbenzene-1,4-diamine
• IUPAC Traditional name: 1-N-butyl-1-N-methylbenzene-1,4-diamine
• Synonyms: N-1-Butyl-N-1-methyl-1,4-benzenediamine; 1-N-butyl-1-N-methylbenzene-1,4-diamine

Database IDs

• MDL Number: MFCD09803412
• PubChem SID: 162052528
• PubChem CID: 20378794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.843927
• LogD (pH = 7.4): 2.343985
• Log P: 2.5762627
• Molar Refractivity: 59.0606 cm^3
• Polarizability: 21.84266 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.667

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%