2-amino-1-(azepan-1-yl)-3-phenylpropan-1-one hydrochloride

• ChemBase ID: 48886
• Molecular Formular: C15H23ClN2O
• Molecular Mass: 282.80892
• Monoisotopic Mass: 282.14989105
• SMILES: C(=O)(N1CCCCCC1)C(Cc1ccccc1)N.Cl
• Canonical SMILES: NC(C(=O)N1CCCCCC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C15H22N2O.ClH/c16-14(12-13-8-4-3-5-9-13)15(18)17-10-6-1-2-7-11-17;/h3-5,8-9,14H,1-2,6-7,10-12,16H2;1H
• InChIKey: YIERDAILAVOTBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(azepan-1-yl)-3-phenylpropan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(azepan-1-yl)-3-phenylpropan-1-one hydrochloride
• Synonyms: 2-Amino-1-(1-azepanyl)-3-phenyl-1-propanone hydrochloride

Database IDs

• MDL Number: MFCD13562134
• PubChem SID: 162053649
• PubChem CID: 56831877

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.37858418
• LogD (pH = 7.4): 1.315401
• Log P: 2.0129595
• Molar Refractivity: 73.4749 cm^3
• Polarizability: 28.918991 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false