2-(methylamino)-N-phenylacetamide hydrochloride

• ChemBase ID: 49672
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: C(=O)(Nc1ccccc1)CNC.Cl
• Canonical SMILES: CNCC(=O)Nc1ccccc1.Cl
• InChI: InChI=1S/C9H12N2O.ClH/c1-10-7-9(12)11-8-5-3-2-4-6-8;/h2-6,10H,7H2,1H3,(H,11,12);1H
• InChIKey: LTTCXNVKPIYQNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-phenylacetamide hydrochloride
• IUPAC Traditional name: 2-(methylamino)-N-phenylacetamide hydrochloride
• Synonyms: 2-(Methylamino)-N-phenylacetamide hydrochloride

Database IDs

• CAS Number: 60565-45-9
• MDL Number: MFCD10686932
• PubChem SID: 162054435
• PubChem CID: 13706112

CALCULATED PROPERTIES

• Acid pKa: 13.510455
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0694704
• LogD (pH = 7.4): -0.38936037
• Log P: 0.7194067
• Molar Refractivity: 49.0553 cm^3
• Polarizability: 18.575546 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 0.591

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%