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

• ChemBase ID: 13578
• Molecular Formular: C15H24N2O
• Molecular Mass: 248.36386
• Monoisotopic Mass: 248.1888634
• SMILES: C1N(CCC(C1)NC(c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)C(NC1CCN(CC1)C)C
• InChI: InChI=1S/C15H24N2O/c1-12(13-4-6-15(18-3)7-5-13)16-14-8-10-17(2)11-9-14/h4-7,12,14,16H,8-11H2,1-3H3
• InChIKey: UMEYLXKJXCYVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04035538
• PubChem SID: 160976885
• PubChem CID: 3154330

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2118402
• LogD (pH = 7.4): -0.98862684
• Log P: 1.8173045
• Molar Refractivity: 75.6391 cm^3
• Polarizability: 29.925379 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