N-[(4-methoxyphenyl)methyl]-1,2,5-trimethylpiperidin-4-amine

• ChemBase ID: 23940
• Molecular Formular: C16H26N2O
• Molecular Mass: 262.39044
• Monoisotopic Mass: 262.20451346
• SMILES: C1(C(CN(C(C1)C)C)C)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC1CC(C)N(CC1C)C
• InChI: InChI=1S/C16H26N2O/c1-12-11-18(3)13(2)9-16(12)17-10-14-5-7-15(19-4)8-6-14/h5-8,12-13,16-17H,9-11H2,1-4H3
• InChIKey: GDGJJJMFINQFHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-1,2,5-trimethylpiperidin-4-amine
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-1,2,5-trimethylpiperidin-4-amine
• Synonyms: (4-Methoxy-benzyl)-(1,2,5-trimethyl-piperidin-4-yl)-amine

Database IDs

• MDL Number: MFCD00749523
• PubChem SID: 160987247
• PubChem CID: 3337321

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.360793
• LogD (pH = 7.4): -1.0741664
• Log P: 2.296628
• Molar Refractivity: 80.0555 cm^3
• Polarizability: 31.771893 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