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

• ChemBase ID: 49036
• Molecular Formular: C14H22N2O3S
• Molecular Mass: 298.40108
• Monoisotopic Mass: 298.13511357
• SMILES: S(=O)(=O)(c1c(cc(N(CC2CCOCC2)C)cc1)N)C
• Canonical SMILES: CN(c1ccc(c(c1)N)S(=O)(=O)C)CC1CCOCC1
• InChI: InChI=1S/C14H22N2O3S/c1-16(10-11-5-7-19-8-6-11)12-3-4-14(13(15)9-12)20(2,17)18/h3-4,9,11H,5-8,10,15H2,1-2H3
• InChIKey: INLJRORVZYTJNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562259
• PubChem SID: 162053799
• PubChem CID: 56831950

CALCULATED PROPERTIES

• Acid pKa: 17.814575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.51076096
• LogD (pH = 7.4): 0.51441234
• Log P: 0.51445913
• Molar Refractivity: 82.4841 cm^3
• Polarizability: 31.458565 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false