3-(2-aminophenyl)-N,N-dimethylpropanamide

• ChemBase ID: 45270
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(N(C)C)CCc1c(N)cccc1
• Canonical SMILES: O=C(N(C)C)CCc1ccccc1N
• InChI: InChI=1S/C11H16N2O/c1-13(2)11(14)8-7-9-5-3-4-6-10(9)12/h3-6H,7-8,12H2,1-2H3
• InChIKey: HBZJIUIHRQJUBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminophenyl)-N,N-dimethylpropanamide
• IUPAC Traditional name: 3-(2-aminophenyl)-N,N-dimethylpropanamide
• Synonyms: 3-(2-Aminophenyl)-N,N-dimethylpropanamide

Database IDs

• CAS Number: 1018506-33-6
• MDL Number: MFCD10022148
• PubChem SID: 162050033
• PubChem CID: 25190940

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8585267
• LogD (pH = 7.4): 0.866938
• Log P: 0.86704636
• Molar Refractivity: 58.2826 cm^3
• Polarizability: 21.88321 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false