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

• ChemBase ID: 48794
• Molecular Formular: C9H19ClN2O
• Molecular Mass: 206.71296
• Monoisotopic Mass: 206.11859092
• SMILES: N1(C(=O)CCN)C(C)CCCC1.Cl
• Canonical SMILES: NCCC(=O)N1CCCCC1C.Cl
• InChI: InChI=1S/C9H18N2O.ClH/c1-8-4-2-3-7-11(8)9(12)5-6-10;/h8H,2-7,10H2,1H3;1H
• InChIKey: WCTFJOMJQKVHNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562044
• PubChem SID: 162053557
• PubChem CID: 56831834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9371629
• LogD (pH = 7.4): -1.7144214
• Log P: -0.0031121466
• Molar Refractivity: 48.8792 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