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

• ChemBase ID: 48817
• Molecular Formular: C10H21ClN2O
• Molecular Mass: 220.73954
• Monoisotopic Mass: 220.13424098
• SMILES: C(=O)(N1CCCCC1)C(N)C(C)C.Cl
• Canonical SMILES: NC(C(=O)N1CCCCC1)C(C)C.Cl
• InChI: InChI=1S/C10H20N2O.ClH/c1-8(2)9(11)10(13)12-6-4-3-5-7-12;/h8-9H,3-7,11H2,1-2H3;1H
• InChIKey: CRKWFVZQZLIDTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562066
• PubChem SID: 162053580
• PubChem CID: 56831845

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9197632
• LogD (pH = 7.4): -0.33511958
• Log P: 0.79955953
• Molar Refractivity: 53.2505 cm^3
• Polarizability: 21.152966 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