1-[(2-methoxyphenyl)methyl]piperidin-4-amine

• ChemBase ID: 261576
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(Cc2c(OC)cccc2)CCC(CC1)N
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)N
• InChI: InChI=1S/C13H20N2O/c1-16-13-5-3-2-4-11(13)10-15-8-6-12(14)7-9-15/h2-5,12H,6-10,14H2,1H3
• InChIKey: DVBRJIYUDLSVGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxyphenyl)methyl]piperidin-4-amine
• IUPAC Traditional name: 1-[(2-methoxyphenyl)methyl]piperidin-4-amine
• Synonyms: 1-[(2-methoxyphenyl)methyl]piperidin-4-amine

Database IDs

• MDL Number: MFCD09947597
• PubChem SID: 164317486
• PubChem CID: 12641839

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9486578
• LogD (pH = 7.4): -2.0393965
• Log P: 0.9681491
• Molar Refractivity: 66.4457 cm^3
• Polarizability: 26.23433 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.101

Product Information

• Purity: 95%