4-methanesulfonyl-1-N,1-N-dipropylbenzene-1,3-diamine

• ChemBase ID: 49026
• Molecular Formular: C13H22N2O2S
• Molecular Mass: 270.39098
• Monoisotopic Mass: 270.14019895
• SMILES: S(=O)(=O)(c1c(cc(N(CCC)CCC)cc1)N)C
• Canonical SMILES: CCCN(c1ccc(c(c1)N)S(=O)(=O)C)CCC
• InChI: InChI=1S/C13H22N2O2S/c1-4-8-15(9-5-2)11-6-7-13(12(14)10-11)18(3,16)17/h6-7,10H,4-5,8-9,14H2,1-3H3
• InChIKey: NBSNYHNUKSSEDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-1-N,1-N-dipropylbenzene-1,3-diamine
• IUPAC Traditional name: 4-methanesulfonyl-1-N,1-N-dipropylbenzene-1,3-diamine
• Synonyms: N-[3-Amino-4-(methylsulfonyl)phenyl]-N,N-dipropylamine

Database IDs

• MDL Number: MFCD13562249
• PubChem SID: 162053789
• PubChem CID: 53410790

CALCULATED PROPERTIES

• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 17.808495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8426999
• LogD (pH = 7.4): 1.8512232
• Log P: 1.8513329
• Molar Refractivity: 77.7358 cm^3
• Polarizability: 29.635332 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false