N-[(2-aminophenyl)methyl]-N-ethylacetamide

• ChemBase ID: 256891
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: N(C(=O)C)(Cc1c(N)cccc1)CC
• Canonical SMILES: CCN(C(=O)C)Cc1ccccc1N
• InChI: InChI=1S/C11H16N2O/c1-3-13(9(2)14)8-10-6-4-5-7-11(10)12/h4-7H,3,8,12H2,1-2H3
• InChIKey: RPPMJECFFYZQPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-aminophenyl)methyl]-N-ethylacetamide
• IUPAC Traditional name: N-[(2-aminophenyl)methyl]-N-ethylacetamide
• Synonyms: N-(2-aminobenzyl)-N-ethylacetamide

Database IDs

• MDL Number: MFCD11099512
• PubChem SID: 164312801
• PubChem CID: 39869724

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6632151
• LogD (pH = 7.4): 0.66934025
• Log P: 0.66941893
• Molar Refractivity: 58.3209 cm^3
• Polarizability: 21.88113 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 0.218

Product Information

• Purity: 95%