N-[(3-aminophenyl)methyl]-N-ethylacetamide

• ChemBase ID: 256747
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(N(Cc1cc(N)ccc1)CC)C
• Canonical SMILES: CCN(C(=O)C)Cc1cccc(c1)N
• InChI: InChI=1S/C11H16N2O/c1-3-13(9(2)14)8-10-5-4-6-11(12)7-10/h4-7H,3,8,12H2,1-2H3
• InChIKey: VPGBTQVDCINHEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-aminophenyl)methyl]-N-ethylacetamide
• IUPAC Traditional name: N-[(3-aminophenyl)methyl]-N-ethylacetamide
• Synonyms: N-(3-aminobenzyl)-N-ethylacetamide

Database IDs

• MDL Number: MFCD11099465
• PubChem SID: 164312657
• PubChem CID: 39869640

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.64299464
• LogD (pH = 7.4): 0.66907597
• Log P: 0.66941893
• Molar Refractivity: 58.3209 cm^3
• Polarizability: 21.880882 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.268

Product Information

• Purity: 95%