{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}methanamine

• ChemBase ID: 35766
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: N1(Cc2cc(OC)ccc2)CCC(CC1)CN
• Canonical SMILES: NCC1CCN(CC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C14H22N2O/c1-17-14-4-2-3-13(9-14)11-16-7-5-12(10-15)6-8-16/h2-4,9,12H,5-8,10-11,15H2,1H3
• InChIKey: KPHVUQOITVRPOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(3-methoxyphenyl)methyl]piperidin-4-yl}methanamine
• IUPAC Traditional name: {1-[(3-methoxyphenyl)methyl]piperidin-4-yl}methanamine
• Synonyms: [1-(3-Methoxybenzyl)piperidin-4-yl]methylamine

Database IDs

• MDL Number: MFCD07365299
• PubChem SID: 160999073
• PubChem CID: 24274896

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.7653074
• LogD (pH = 7.4): -2.7325945
• Log P: 1.4287499
• Molar Refractivity: 71.2637 cm^3
• Polarizability: 28.0799 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false