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

• ChemBase ID: 61748
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: c1(c(ccc(c1)NCC1(CCNCC1)O)C)C
• Canonical SMILES: Cc1ccc(cc1C)NCC1(O)CCNCC1
• InChI: InChI=1S/C14H22N2O/c1-11-3-4-13(9-12(11)2)16-10-14(17)5-7-15-8-6-14/h3-4,9,15-17H,5-8,10H2,1-2H3
• InChIKey: MGJBGAZULFDMKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20444436
• PubChem SID: 162027489
• PubChem CID: 56773890

CALCULATED PROPERTIES

• H Donor: 3
• LogD (pH = 5.5): -1.9308337
• LogD (pH = 7.4): -0.91277647
• Log P: 1.3502916
• Molar Refractivity: 72.6725 cm^3
• Polarizability: 27.471199 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.326185
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 167 - 168 °C; 167-168°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%