2-amino-1-(4-methylpiperidin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 48711
• Molecular Formular: C8H17ClN2O
• Molecular Mass: 192.68638
• Monoisotopic Mass: 192.10294085
• SMILES: N1(C(=O)CN)CCC(CC1)C.Cl
• Canonical SMILES: NCC(=O)N1CCC(CC1)C.Cl
• InChI: InChI=1S/C8H16N2O.ClH/c1-7-2-4-10(5-3-7)8(11)6-9;/h7H,2-6,9H2,1H3;1H
• InChIKey: BSNMNIKLUWGIAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561979
• PubChem SID: 162053474
• PubChem CID: 56831799

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.857609
• LogD (pH = 7.4): -1.1735259
• Log P: -0.36968082
• Molar Refractivity: 44.3096 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false