3-amino-N,N-diethylbenzamide

• ChemBase ID: 21945
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(c1cc(N)ccc1)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)N)CC
• InChI: InChI=1S/C11H16N2O/c1-3-13(4-2)11(14)9-6-5-7-10(12)8-9/h5-8H,3-4,12H2,1-2H3
• InChIKey: PECCRTHITMTOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,N-diethylbenzamide
• IUPAC Traditional name: 3-amino-N,N-diethylbenzamide
• Synonyms: 3-Amino-N,N-diethylbenzamide

Database IDs

• CAS Number: 68269-83-0
• MDL Number: MFCD00025279
• PubChem SID: 160985252
• PubChem CID: 268126

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1531132
• LogD (pH = 7.4): 1.1558926
• Log P: 1.1559283
• Molar Refractivity: 59.1274 cm^3
• Polarizability: 21.663942 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 0.948

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%