4-(ethanesulfonyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)benzene-1,3-diamine

• ChemBase ID: 49065
• Molecular Formular: C15H24N2O3S
• Molecular Mass: 312.42766
• Monoisotopic Mass: 312.15076364
• SMILES: S(=O)(=O)(c1c(cc(N(CC2CCOCC2)C)cc1)N)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1N)N(CC1CCOCC1)C
• InChI: InChI=1S/C15H24N2O3S/c1-3-21(18,19)15-5-4-13(10-14(15)16)17(2)11-12-6-8-20-9-7-12/h4-5,10,12H,3,6-9,11,16H2,1-2H3
• InChIKey: AQHQPPRTCHCUJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethanesulfonyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)benzene-1,3-diamine
• IUPAC Traditional name: 4-(ethanesulfonyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)benzene-1,3-diamine
• Synonyms: 4-(Ethylsulfonyl)-N1-methyl-N1-(tetrahydro-2H-pyran-4-ylmethyl)-1,3-benzenediamine

Database IDs

• MDL Number: MFCD13562288
• PubChem SID: 162053828
• PubChem CID: 56831961

CALCULATED PROPERTIES

• Acid pKa: 17.793295
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0198565
• LogD (pH = 7.4): 1.0234108
• Log P: 1.0234563
• Molar Refractivity: 87.1497 cm^3
• Polarizability: 33.295 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false