2-amino-1-(2-ethylpiperidin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 48719
• Molecular Formular: C9H19ClN2O
• Molecular Mass: 206.71296
• Monoisotopic Mass: 206.11859092
• SMILES: N1(C(=O)CN)C(CC)CCCC1.Cl
• Canonical SMILES: CCC1CCCCN1C(=O)CN.Cl
• InChI: InChI=1S/C9H18N2O.ClH/c1-2-8-5-3-4-6-11(8)9(12)7-10;/h8H,2-7,10H2,1H3;1H
• InChIKey: LERFDDPWEGAYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2-ethylpiperidin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(2-ethylpiperidin-1-yl)ethanone hydrochloride
• Synonyms: 2-Amino-1-(2-ethyl-1-piperidinyl)-1-ethanone hydrochloride

Database IDs

• MDL Number: MFCD13561986
• PubChem SID: 162053482
• PubChem CID: 56831803

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2053003
• LogD (pH = 7.4): -0.52117693
• Log P: 0.2823975
• Molar Refractivity: 48.7038 cm^3
• Polarizability: 19.311396 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