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

• ChemBase ID: 48747
• Molecular Formular: C10H21ClN2O
• Molecular Mass: 220.73954
• Monoisotopic Mass: 220.13424098
• SMILES: N1(C(=O)C(N)C)C(CC)CCCC1.Cl
• Canonical SMILES: CCC1CCCCN1C(=O)C(N)C.Cl
• InChI: InChI=1S/C10H20N2O.ClH/c1-3-9-6-4-5-7-12(9)10(13)8(2)11;/h8-9H,3-7,11H2,1-2H3;1H
• InChIKey: DLHLMTSVHJKQLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562009
• PubChem SID: 162053510
• PubChem CID: 56831818

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7987864
• LogD (pH = 7.4): -0.16911988
• Log P: 0.8511618
• Molar Refractivity: 53.1977 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