1-[3-(aminomethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one hydrochloride

• ChemBase ID: 176811
• Molecular Formular: C11H23ClN2O
• Molecular Mass: 234.76612
• Monoisotopic Mass: 234.14989105
• SMILES: C1(CCCN(C1)C(=O)C(C)(C)C)CN.Cl
• Canonical SMILES: NCC1CCCN(C1)C(=O)C(C)(C)C.Cl
• InChI: InChI=1S/C11H22N2O.ClH/c1-11(2,3)10(14)13-6-4-5-9(7-12)8-13;/h9H,4-8,12H2,1-3H3;1H
• InChIKey: XUIFUPAZRXZCSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(aminomethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one hydrochloride
• IUPAC Traditional name: 1-[3-(aminomethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one hydrochloride
• Synonyms: 1-[3-(Aminomethyl)-1-piperidinyl]-2,2-dimethyl-1-propanone Hydrochloride; N-Pivaloyl-3-aminomethylpiperidine Hydrochloride

Database IDs

• PubChem SID: 164232721
• PubChem CID: 71751709

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.079381
• LogD (pH = 7.4): -1.3661747
• Log P: 0.9299355
• Molar Refractivity: 58.0627 cm^3
• Polarizability: 22.99533 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P550670

1,3-Disubstituted piperidine derivative.