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

• ChemBase ID: 49046
• Molecular Formular: C14H20N2O2S
• Molecular Mass: 280.3858
• Monoisotopic Mass: 280.12454889
• SMILES: S(=O)(=O)(c1c(cc(N(CC=C)CC=C)cc1)N)CC
• Canonical SMILES: C=CCN(c1ccc(c(c1)N)S(=O)(=O)CC)CC=C
• InChI: InChI=1S/C14H20N2O2S/c1-4-9-16(10-5-2)12-7-8-14(13(15)11-12)19(17,18)6-3/h4-5,7-8,11H,1-2,6,9-10,15H2,3H3
• InChIKey: QONFTUOZJYTGJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562269
• PubChem SID: 162053809
• PubChem CID: 56831955

CALCULATED PROPERTIES

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 17.770964
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.064106
• LogD (pH = 7.4): 2.0641682
• Log P: 2.0641692
• Molar Refractivity: 82.1816 cm^3
• Polarizability: 30.991499 Å^3
• Polar Surface Area: 63.4 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false