methyl({[4-(2-methylpiperidin-1-yl)phenyl]methyl})amine

• ChemBase ID: 35510
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: N1(c2ccc(cc2)CNC)C(C)CCCC1
• Canonical SMILES: CNCc1ccc(cc1)N1CCCCC1C
• InChI: InChI=1S/C14H22N2/c1-12-5-3-4-10-16(12)14-8-6-13(7-9-14)11-15-2/h6-9,12,15H,3-5,10-11H2,1-2H3
• InChIKey: GVLPZFULNVJERP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(2-methylpiperidin-1-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[4-(2-methylpiperidin-1-yl)phenyl]methyl})amine
• Synonyms: N-Methyl-N-[4-(2-methylpiperidin-1-yl)benzyl]amine

Database IDs

• MDL Number: MFCD11630593
• PubChem SID: 160998817
• PubChem CID: 25219702

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.41881964
• LogD (pH = 7.4): 0.55549353
• Log P: 2.9065797
• Molar Refractivity: 70.2954 cm^3
• Polarizability: 27.04018 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false