N-[(4-methoxyphenyl)methyl]-1-methylpiperidin-4-amine

• ChemBase ID: 13367
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: c1c(ccc(c1)CNC1CCN(CC1)C)OC
• Canonical SMILES: COc1ccc(cc1)CNC1CCN(CC1)C
• InChI: InChI=1S/C14H22N2O/c1-16-9-7-13(8-10-16)15-11-12-3-5-14(17-2)6-4-12/h3-6,13,15H,7-11H2,1-2H3
• InChIKey: NDKSBLMWVDRHHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-1-methylpiperidin-4-amine
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-1-methylpiperidin-4-amine
• Synonyms: (4-Methoxy-benzyl)-(1-methyl-piperidin-4-yl)-amine

Database IDs

• MDL Number: MFCD01653581
• PubChem SID: 160976674
• PubChem CID: 783832

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7598453
• LogD (pH = 7.4): -1.4290676
• Log P: 1.4007295
• Molar Refractivity: 71.2203 cm^3
• Polarizability: 28.079899 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false