2-amino-2-(3-chlorophenyl)propanamide

• ChemBase ID: 235138
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: C(C(=O)N)(c1cc(Cl)ccc1)(N)C
• Canonical SMILES: Clc1cccc(c1)C(C(=O)N)(N)C
• InChI: InChI=1S/C9H11ClN2O/c1-9(12,8(11)13)6-3-2-4-7(10)5-6/h2-5H,12H2,1H3,(H2,11,13)
• InChIKey: RIOJSUAJIUTKBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3-chlorophenyl)propanamide
• IUPAC Traditional name: 2-amino-2-(3-chlorophenyl)propanamide
• Synonyms: 2-amino-2-(3-chlorophenyl)propanamide

Database IDs

• MDL Number: MFCD12151860
• PubChem SID: 164291048
• PubChem CID: 60795582

CALCULATED PROPERTIES

• Acid pKa: 14.874515
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2794026
• LogD (pH = 7.4): 0.4125111
• Log P: 1.0188218
• Molar Refractivity: 51.7016 cm^3
• Polarizability: 20.454414 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 0.628

Product Information

• Purity: 95%