3-amino-N-ethylbenzamide

• ChemBase ID: 23382
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=O)(c1cc(N)ccc1)NCC
• Canonical SMILES: CCNC(=O)c1cccc(c1)N
• InChI: InChI=1S/C9H12N2O/c1-2-11-9(12)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3,(H,11,12)
• InChIKey: QZANFTCIVRHFRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-ethylbenzamide
• IUPAC Traditional name: 3-amino-N-ethylbenzamide
• Synonyms: 3-Amino-N-ethylbenzamide; 3-Amino-N-ethylbenzamide

Database IDs

• CAS Number: 81882-77-1
• MDL Number: MFCD06655066
• PubChem SID: 160986689
• PubChem CID: 3737691

CALCULATED PROPERTIES

• Acid pKa: 15.153764
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5728415
• LogD (pH = 7.4): 0.5754113
• Log P: 0.57544416
• Molar Refractivity: 49.4821 cm^3
• Polarizability: 17.981066 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 0.483

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C9H12N2O

DETAILS

Sigma Aldrich - CBR00239

Other Notes
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Legal Information
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