{4-[(3-methylpiperidin-1-yl)sulfonyl]phenyl}methanamine

• ChemBase ID: 259837
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: S(=O)(=O)(N1CC(CCC1)C)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)N1CCCC(C1)C
• InChI: InChI=1S/C13H20N2O2S/c1-11-3-2-8-15(10-11)18(16,17)13-6-4-12(9-14)5-7-13/h4-7,11H,2-3,8-10,14H2,1H3
• InChIKey: MNZZDOSKBMCICP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(3-methylpiperidin-1-yl)sulfonyl]phenyl}methanamine
• IUPAC Traditional name: [4-(3-methylpiperidin-1-ylsulfonyl)phenyl]methanamine
• Synonyms: {4-[(3-methylpiperidine-1-)sulfonyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD09262449
• PubChem SID: 164315747
• PubChem CID: 16643187

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.594359
• LogD (pH = 7.4): -0.49125043
• Log P: 1.3677361
• Molar Refractivity: 73.0963 cm^3
• Polarizability: 29.282429 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 2.001

Product Information

• Purity: 95%