methyl({[3-(piperidin-1-yl)phenyl]methyl})amine

• ChemBase ID: 101202
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(c2cc(CNC)ccc2)CCCCC1
• Canonical SMILES: CNCc1cccc(c1)N1CCCCC1
• InChI: InChI=1S/C13H20N2/c1-14-11-12-6-5-7-13(10-12)15-8-3-2-4-9-15/h5-7,10,14H,2-4,8-9,11H2,1H3
• InChIKey: WHELHMLNRPDTJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(piperidin-1-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[3-(piperidin-1-yl)phenyl]methyl})amine
• Synonyms: N-methyl-N-(3-piperidin-1-ylbenzyl)amine

Database IDs

• CAS Number: 859850-65-0
• MDL Number: MFCD07772817
• PubChem SID: 162086734
• PubChem CID: 7162073

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.81233394
• LogD (pH = 7.4): 0.19947572
• Log P: 2.4900045
• Molar Refractivity: 65.8766 cm^3
• Polarizability: 25.193615 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%