1-[(2,6-dimethoxyphenyl)methyl]-N-methylpiperidin-4-amine

• ChemBase ID: 10527
• Molecular Formular: C15H24N2O2
• Molecular Mass: 264.36326
• Monoisotopic Mass: 264.18377802
• SMILES: c1ccc(c(c1OC)CN1CCC(CC1)NC)OC
• Canonical SMILES: CNC1CCN(CC1)Cc1c(OC)cccc1OC
• InChI: InChI=1S/C15H24N2O2/c1-16-12-7-9-17(10-8-12)11-13-14(18-2)5-4-6-15(13)19-3/h4-6,12,16H,7-11H2,1-3H3
• InChIKey: GDSOHLHQWSFYJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-dimethoxyphenyl)methyl]-N-methylpiperidin-4-amine
• IUPAC Traditional name: 1-[(2,6-dimethoxyphenyl)methyl]-N-methylpiperidin-4-amine
• Synonyms: 1-(2,6-Dimethoxybenzyl)-N-methylpiperidin-4-amine; 1-(2,6-Dimethoxybenzyl)-N-methylpiperidine-4-amine

Database IDs

• CAS Number: 397245-00-0
• MDL Number: MFCD01319290
• PubChem SID: 160973834
• PubChem CID: 2761132

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.876137
• LogD (pH = 7.4): -1.7027433
• Log P: 1.2430582
• Molar Refractivity: 77.6835 cm^3
• Polarizability: 30.579153 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%