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

• ChemBase ID: 48804
• Molecular Formular: C10H21ClN2O
• Molecular Mass: 220.73954
• Monoisotopic Mass: 220.13424098
• SMILES: N1(C(=O)CCN)C(CC)CCCC1.Cl
• Canonical SMILES: NCCC(=O)N1CCCCC1CC.Cl
• InChI: InChI=1S/C10H20N2O.ClH/c1-2-9-5-3-4-8-12(9)10(13)6-7-11;/h9H,2-8,11H2,1H3;1H
• InChIKey: CMPSLLMUYGUEOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2-ethylpiperidin-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 3-amino-1-(2-ethylpiperidin-1-yl)propan-1-one hydrochloride
• Synonyms: 3-amino-1-(2-ethylpiperidin-1-yl)propan-1-one hydrochloride; 3-Amino-1-(2-ethyl-1-piperidinyl)-1-propanone hydrochloride

Database IDs

• MDL Number: MFCD13562054
• PubChem SID: 162053567
• PubChem CID: 47003059

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4146404
• LogD (pH = 7.4): -1.191899
• Log P: 0.51941025
• Molar Refractivity: 53.4032 cm^3
• Polarizability: 21.152966 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.007

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%