(2-{[(4-methylpiperidin-1-yl)sulfonyl]methyl}phenyl)methanamine hydrochloride

• ChemBase ID: 243627
• Molecular Formular: C14H23ClN2O2S
• Molecular Mass: 318.86262
• Monoisotopic Mass: 318.11687667
• SMILES: S(=O)(=O)(N1CCC(CC1)C)Cc1c(CN)cccc1.Cl
• Canonical SMILES: NCc1ccccc1CS(=O)(=O)N1CCC(CC1)C.Cl
• InChI: InChI=1S/C14H22N2O2S.ClH/c1-12-6-8-16(9-7-12)19(17,18)11-14-5-3-2-4-13(14)10-15;/h2-5,12H,6-11,15H2,1H3;1H
• InChIKey: DGBZWOKDQQMIDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(4-methylpiperidin-1-yl)sulfonyl]methyl}phenyl)methanamine hydrochloride
• IUPAC Traditional name: {2-[(4-methylpiperidin-1-ylsulfonyl)methyl]phenyl}methanamine hydrochloride
• Synonyms: (2-{[(4-methylpiperidin-1-yl)sulfonyl]methyl}phenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD22578716
• PubChem SID: 164299537
• PubChem CID: 71757298

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8811762
• LogD (pH = 7.4): -0.6550282
• Log P: 1.0519186
• Molar Refractivity: 77.7607 cm^3
• Polarizability: 31.157824 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.81

Product Information

• Purity: 95%