2-amino-3-methyl-1-(4-methylpiperidin-1-yl)butan-1-one hydrochloride

• ChemBase ID: 48825
• Molecular Formular: C11H23ClN2O
• Molecular Mass: 234.76612
• Monoisotopic Mass: 234.14989105
• SMILES: C(=O)(N1CCC(CC1)C)C(N)C(C)C.Cl
• Canonical SMILES: CC1CCN(CC1)C(=O)C(C(C)C)N.Cl
• InChI: InChI=1S/C11H22N2O.ClH/c1-8(2)10(12)11(14)13-6-4-9(3)5-7-13;/h8-10H,4-7,12H2,1-3H3;1H
• InChIKey: OPJDSGOANHDTEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methyl-1-(4-methylpiperidin-1-yl)butan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-3-methyl-1-(4-methylpiperidin-1-yl)butan-1-one hydrochloride
• Synonyms: 2-Amino-3-methyl-1-(4-methyl-1-piperidinyl)-1-butanone hydrochloride

Database IDs

• MDL Number: MFCD13562074
• PubChem SID: 162053588
• PubChem CID: 53409035

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6327441
• LogD (pH = 7.4): -0.048100412
• Log P: 1.0865786
• Molar Refractivity: 57.7991 cm^3
• Polarizability: 22.99533 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false