1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-amine

• ChemBase ID: 25234
• Molecular Formular: C15H24N2O3
• Molecular Mass: 280.36266
• Monoisotopic Mass: 280.17869264
• SMILES: c1(c(cc(cc1OC)CN1CCC(CC1)N)OC)OC
• Canonical SMILES: COc1cc(CN2CCC(CC2)N)cc(c1OC)OC
• InChI: InChI=1S/C15H24N2O3/c1-18-13-8-11(9-14(19-2)15(13)20-3)10-17-6-4-12(16)5-7-17/h8-9,12H,4-7,10,16H2,1-3H3
• InChIKey: FRZBIKUJFOMWQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-amine
• IUPAC Traditional name: 1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-amine
• Synonyms: 1-(3,4,5-Trimethoxybenzyl)piperidin-4-amine

Database IDs

• MDL Number: MFCD07393393
• PubChem SID: 160988541
• PubChem CID: 6489883

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6585102
• LogD (pH = 7.4): -2.1437006
• Log P: 0.6528066
• Molar Refractivity: 79.3721 cm^3
• Polarizability: 31.252632 Å^3
• Polar Surface Area: 56.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false