1-N-butyl-4-(ethanesulfonyl)-1-N-methylbenzene-1,3-diamine

• ChemBase ID: 49044
• Molecular Formular: C13H22N2O2S
• Molecular Mass: 270.39098
• Monoisotopic Mass: 270.14019895
• SMILES: S(=O)(=O)(c1c(cc(N(CCCC)C)cc1)N)CC
• Canonical SMILES: CCCCN(c1ccc(c(c1)N)S(=O)(=O)CC)C
• InChI: InChI=1S/C13H22N2O2S/c1-4-6-9-15(3)11-7-8-13(12(14)10-11)18(16,17)5-2/h7-8,10H,4-6,9,14H2,1-3H3
• InChIKey: MFUWLWBCLNWSEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-butyl-4-(ethanesulfonyl)-1-N-methylbenzene-1,3-diamine
• IUPAC Traditional name: 1-N-butyl-4-(ethanesulfonyl)-1-N-methylbenzene-1,3-diamine
• Synonyms: N1-Butyl-4-(ethylsulfonyl)-N1-methyl-1,3-benzenediamine

Database IDs

• MDL Number: MFCD13562267
• PubChem SID: 162053807
• PubChem CID: 56831954

CALCULATED PROPERTIES

• Acid pKa: 17.793833
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9233406
• LogD (pH = 7.4): 1.9255403
• Log P: 1.9255685
• Molar Refractivity: 77.7298 cm^3
• Polarizability: 29.635347 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false