4-amino-2-(piperidin-1-ylmethyl)phenol dihydrochloride

• ChemBase ID: 124432
• Molecular Formular: C12H20Cl2N2O
• Molecular Mass: 279.206
• Monoisotopic Mass: 278.09526863
• SMILES: c1(CN2CCCCC2)c(ccc(c1)N)O.Cl.Cl
• Canonical SMILES: Oc1ccc(cc1CN1CCCCC1)N.Cl.Cl
• InChI: InChI=1S/C12H18N2O.2ClH/c13-11-4-5-12(15)10(8-11)9-14-6-2-1-3-7-14;;/h4-5,8,15H,1-3,6-7,9,13H2;2*1H
• InChIKey: KPWOSQFJYQWKPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(piperidin-1-ylmethyl)phenol dihydrochloride
• IUPAC Traditional name: 4-amino-2-(piperidin-1-ylmethyl)phenol dihydrochloride
• Synonyms: 4-amino-2-(piperidin-1-ylmethyl)phenol dihydrochloride

Database IDs

• PubChem SID: 162218785
• PubChem CID: 12624603

CALCULATED PROPERTIES

• Acid pKa: 9.09306
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8219669
• LogD (pH = 7.4): -0.65785706
• Log P: 0.79819596
• Molar Refractivity: 63.424 cm^3
• Polarizability: 23.919544 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl