2-amino-1-(azepan-1-yl)-2-methylpropan-1-one hydrochloride

• ChemBase ID: 48857
• Molecular Formular: C10H21ClN2O
• Molecular Mass: 220.73954
• Monoisotopic Mass: 220.13424098
• SMILES: C(=O)(N1CCCCCC1)C(N)(C)C.Cl
• Canonical SMILES: O=C(C(N)(C)C)N1CCCCCC1.Cl
• InChI: InChI=1S/C10H20N2O.ClH/c1-10(2,11)9(13)12-7-5-3-4-6-8-12;/h3-8,11H2,1-2H3;1H
• InChIKey: YCGPUWVHNZCSHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(azepan-1-yl)-2-methylpropan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(azepan-1-yl)-2-methylpropan-1-one hydrochloride
• Synonyms: 2-Amino-1-(1-azepanyl)-2-methyl-1-propanone hydrochloride

Database IDs

• MDL Number: MFCD13562106
• PubChem SID: 162053620
• PubChem CID: 56831863

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9911498
• LogD (pH = 7.4): -0.4636998
• Log P: 0.7893989
• Molar Refractivity: 53.5692 cm^3
• Polarizability: 21.152966 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