4-amino-N,N-diethylbenzamide

• ChemBase ID: 21479
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(c1ccc(N)cc1)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)N)CC
• InChI: InChI=1S/C11H16N2O/c1-3-13(4-2)11(14)9-5-7-10(12)8-6-9/h5-8H,3-4,12H2,1-2H3
• InChIKey: RNVOPVJRSRXPSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N,N-diethylbenzamide
• IUPAC Traditional name: 4-amino-N,N-diethylbenzamide
• Synonyms: 4-Amino-N,N-diethylbenzamide

Database IDs

• CAS Number: 51207-85-3
• MDL Number: MFCD00461426
• PubChem SID: 160984786
• PubChem CID: 458760

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.152125
• LogD (pH = 7.4): 1.1558801
• Log P: 1.1559283
• Molar Refractivity: 59.1274 cm^3
• Polarizability: 21.663097 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 0.948

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%