4-methanesulfonyl-1-N,1-N-bis(prop-2-en-1-yl)benzene-1,3-diamine

• ChemBase ID: 49020
• Molecular Formular: C13H18N2O2S
• Molecular Mass: 266.35922
• Monoisotopic Mass: 266.10889883
• SMILES: S(=O)(=O)(c1c(cc(N(CC=C)CC=C)cc1)N)C
• Canonical SMILES: C=CCN(c1ccc(c(c1)N)S(=O)(=O)C)CC=C
• InChI: InChI=1S/C13H18N2O2S/c1-4-8-15(9-5-2)11-6-7-13(12(14)10-11)18(3,16)17/h4-7,10H,1-2,8-9,14H2,3H3
• InChIKey: ULWCOQMIAYFKQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-1-N,1-N-bis(prop-2-en-1-yl)benzene-1,3-diamine
• IUPAC Traditional name: 4-methanesulfonyl-1-N,1-N-bis(prop-2-en-1-yl)benzene-1,3-diamine
• Synonyms: N1,N1-Diallyl-4-(methylsulfonyl)-1,3-benzenediamine

Database IDs

• MDL Number: MFCD13562243
• PubChem SID: 162053783
• PubChem CID: 56831945

CALCULATED PROPERTIES

• Acid pKa: 17.792221
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.55511
• LogD (pH = 7.4): 1.5551711
• Log P: 1.555172
• Molar Refractivity: 77.516 cm^3
• Polarizability: 29.150282 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