1-(azepan-1-yl)-2-(methylamino)ethan-1-one hydrochloride

• ChemBase ID: 48771
• Molecular Formular: C9H19ClN2O
• Molecular Mass: 206.71296
• Monoisotopic Mass: 206.11859092
• SMILES: N1(C(=O)CNC)CCCCCC1.Cl
• Canonical SMILES: CNCC(=O)N1CCCCCC1.Cl
• InChI: InChI=1S/C9H18N2O.ClH/c1-10-8-9(12)11-6-4-2-3-5-7-11;/h10H,2-8H2,1H3;1H
• InChIKey: BWXJQXHMNOQMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-2-(methylamino)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(azepan-1-yl)-2-(methylamino)ethanone hydrochloride
• Synonyms: 1-(1-Azepanyl)-2-(methylamino)-1-ethanone hydrochloride

Database IDs

• MDL Number: MFCD13562027
• PubChem SID: 162053534
• PubChem CID: 56831821

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.755458
• LogD (pH = 7.4): -1.2039967
• Log P: 0.22044915
• Molar Refractivity: 49.1366 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false