2-amino-1-phenylpentan-1-one hydrochloride

• ChemBase ID: 243010
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: C(=O)(c1ccccc1)C(N)CCC.Cl
• Canonical SMILES: CCCC(C(=O)c1ccccc1)N.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-2-6-10(12)11(13)9-7-4-3-5-8-9;/h3-5,7-8,10H,2,6,12H2,1H3;1H
• InChIKey: DIALNHDLZNSQHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-phenylpentan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-phenylpentan-1-one hydrochloride
• Synonyms: 2-amino-1-phenylpentan-1-one hydrochloride

Database IDs

• MDL Number: MFCD22578570
• PubChem SID: 164298920
• PubChem CID: 54603733

CALCULATED PROPERTIES

• Acid pKa: 19.131369
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.086401075
• LogD (pH = 7.4): 1.730332
• Log P: 2.142619
• Molar Refractivity: 53.4394 cm^3
• Polarizability: 21.131071 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.903

Product Information

• Purity: 95%