2-amino-N-ethylbenzamide

• ChemBase ID: 21577
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: c1(C(=O)NCC)c(N)cccc1
• Canonical SMILES: CCNC(=O)c1ccccc1N
• InChI: InChI=1S/C9H12N2O/c1-2-11-9(12)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3,(H,11,12)
• InChIKey: LNWRHZQXMAQTLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-ethylbenzamide
• IUPAC Traditional name: 2-amino-N-ethylbenzamide
• Synonyms: 2-Amino-N-ethylbenzamide

Database IDs

• CAS Number: 32212-29-6
• MDL Number: MFCD00957005
• PubChem SID: 160984884
• PubChem CID: 1714558

CALCULATED PROPERTIES

• Acid pKa: 15.416946
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2244567
• LogD (pH = 7.4): 1.2254317
• Log P: 1.2254442
• Molar Refractivity: 49.4821 cm^3
• Polarizability: 17.982128 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 1.083

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%