4-[(4-aminopiperidin-1-yl)methyl]-2-ethoxyphenol

• ChemBase ID: 28446
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: N1(Cc2cc(c(cc2)O)OCC)CCC(CC1)N
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC(CC1)N
• InChI: InChI=1S/C14H22N2O2/c1-2-18-14-9-11(3-4-13(14)17)10-16-7-5-12(15)6-8-16/h3-4,9,12,17H,2,5-8,10,15H2,1H3
• InChIKey: FUBMOVYOFWIFLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-aminopiperidin-1-yl)methyl]-2-ethoxyphenol
• IUPAC Traditional name: 4-[(4-aminopiperidin-1-yl)methyl]-2-ethoxyphenol
• Synonyms: 4-[(4-Aminopiperidin-1-yl)methyl]-2-ethoxyphenol

Database IDs

• MDL Number: MFCD09972000
• PubChem SID: 160991753
• PubChem CID: 17221634

CALCULATED PROPERTIES

• Acid pKa: 9.789021
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6486294
• LogD (pH = 7.4): -1.8033358
• Log P: 0.27640826
• Molar Refractivity: 73.1752 cm^3
• Polarizability: 28.663656 Å^3
• Polar Surface Area: 58.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false