N-(3-aminophenyl)-N-methylacetamide

• ChemBase ID: 44652
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: N(c1cc(N)ccc1)(C(=O)C)C
• Canonical SMILES: Nc1cccc(c1)N(C(=O)C)C
• InChI: InChI=1S/C9H12N2O/c1-7(12)11(2)9-5-3-4-8(10)6-9/h3-6H,10H2,1-2H3
• InChIKey: UVSPIVSEYIORPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-N-methylacetamide
• IUPAC Traditional name: N-(3-aminophenyl)-N-methylacetamide
• Synonyms: N-(3-Aminophenyl)-N-methylacetamide

Database IDs

• CAS Number: 61679-27-4
• MDL Number: MFCD02657491
• PubChem SID: 162049415
• PubChem CID: 10607115

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23308001
• LogD (pH = 7.4): 0.24592996
• Log P: 0.2460963
• Molar Refractivity: 48.7373 cm^3
• Polarizability: 18.186512 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C; 116 - 118 °C; 116-118°C
• Hydrophobicity(logP): -0.12

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%