1-methyl-N-[3-(methylsulfanyl)phenyl]piperidin-4-amine

• ChemBase ID: 264677
• Molecular Formular: C13H20N2S
• Molecular Mass: 236.3763
• Monoisotopic Mass: 236.13471965
• SMILES: N1(CCC(Nc2cc(SC)ccc2)CC1)C
• Canonical SMILES: CSc1cccc(c1)NC1CCN(CC1)C
• InChI: InChI=1S/C13H20N2S/c1-15-8-6-11(7-9-15)14-12-4-3-5-13(10-12)16-2/h3-5,10-11,14H,6-9H2,1-2H3
• InChIKey: PSDNKNONSYYMRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[3-(methylsulfanyl)phenyl]piperidin-4-amine
• IUPAC Traditional name: 1-methyl-N-[3-(methylsulfanyl)phenyl]piperidin-4-amine
• Synonyms: 1-methyl-N-[3-(methylsulfanyl)phenyl]piperidin-4-amine

Database IDs

• MDL Number: MFCD01308873
• PubChem SID: 164320587
• PubChem CID: 868540

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0286154
• LogD (pH = 7.4): 0.62320715
• Log P: 2.1010473
• Molar Refractivity: 74.4618 cm^3
• Polarizability: 28.22669 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.088

Product Information

• Purity: 95%