4-{[(3,4-dimethoxyphenyl)amino]methyl}piperidin-4-ol

• ChemBase ID: 61873
• Molecular Formular: C14H22N2O3
• Molecular Mass: 266.33608
• Monoisotopic Mass: 266.16304257
• SMILES: c1(cc(NCC2(CCNCC2)O)ccc1OC)OC
• Canonical SMILES: COc1cc(NCC2(O)CCNCC2)ccc1OC
• InChI: InChI=1S/C14H22N2O3/c1-18-12-4-3-11(9-13(12)19-2)16-10-14(17)5-7-15-8-6-14/h3-4,9,15-17H,5-8,10H2,1-2H3
• InChIKey: WBLBTNJLRSTNFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3,4-dimethoxyphenyl)amino]methyl}piperidin-4-ol
• IUPAC Traditional name: 4-{[(3,4-dimethoxyphenyl)amino]methyl}piperidin-4-ol
• Synonyms: 4-{[(3,4-dimethoxyphenyl)amino]methyl}piperidin-4-ol; 4-{[(3,4-Dimethoxyphenyl)amino)-methyl}piperidin-4-ol

Database IDs

• MDL Number: MFCD20921591
• PubChem SID: 162027612
• PubChem CID: 66545199

CALCULATED PROPERTIES

• Acid pKa: 14.326184
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.293703
• LogD (pH = 7.4): -2.2552848
• Log P: 0.008106303
• Molar Refractivity: 75.5165 cm^3
• Polarizability: 28.97466 Å^3
• Polar Surface Area: 62.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%