N-(2-methoxyphenyl)piperidin-4-amine

• ChemBase ID: 236204
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N(c1c(OC)cccc1)C1CCNCC1
• Canonical SMILES: COc1ccccc1NC1CCNCC1
• InChI: InChI=1S/C12H18N2O/c1-15-12-5-3-2-4-11(12)14-10-6-8-13-9-7-10/h2-5,10,13-14H,6-9H2,1H3
• InChIKey: PIINGWHBWFHBAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)piperidin-4-amine
• IUPAC Traditional name: N-(2-methoxyphenyl)piperidin-4-amine
• Synonyms: N-(2-methoxyphenyl)piperidin-4-amine

Database IDs

• MDL Number: MFCD12822084
• PubChem SID: 164292114
• PubChem CID: 10584422

CALCULATED PROPERTIES

• Acid pKa: 19.505085
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.298459
• LogD (pH = 7.4): -1.5635562
• Log P: 0.93211085
• Molar Refractivity: 62.8714 cm^3
• Polarizability: 23.998535 Å^3
• Polar Surface Area: 33.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.356

Product Information

• Purity: 95%