4-(aminomethyl)-1-methylpiperidin-4-ol dihydrochloride

• ChemBase ID: 143960
• Molecular Formular: C7H18Cl2N2O
• Molecular Mass: 217.13662
• Monoisotopic Mass: 216.07961857
• SMILES: CN1CCC(CC1)(CN)O.Cl.Cl
• Canonical SMILES: NCC1(O)CCN(CC1)C.Cl.Cl
• InChI: InChI=1S/C7H16N2O.2ClH/c1-9-4-2-7(10,6-8)3-5-9;;/h10H,2-6,8H2,1H3;2*1H
• InChIKey: UQJJNNUGMYSJET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-1-methylpiperidin-4-ol dihydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-1-methylpiperidin-4-ol dihydrochloride
• Synonyms: 4-(Aminomethyl)-1-methylpiperidin-4-ol dihydrochloride

Database IDs

• MDL Number: MFCD13186346
• PubChem SID: 162238177
• PubChem CID: 53398825

CALCULATED PROPERTIES

• Acid pKa: 14.346878
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -7.5203137
• LogD (pH = 7.4): -5.064677
• Log P: -1.3649861
• Molar Refractivity: 41.5518 cm^3
• Polarizability: 16.56564 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C7H18Cl2N2O

DETAILS

Sigma Aldrich - CBR00701

Other Notes
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