N-(4-aminophenyl)-3-methylbutanamide

• ChemBase ID: 21943
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(Nc1ccc(N)cc1)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccc(cc1)N)C
• InChI: InChI=1S/C11H16N2O/c1-8(2)7-11(14)13-10-5-3-9(12)4-6-10/h3-6,8H,7,12H2,1-2H3,(H,13,14)
• InChIKey: ACHJACAEYOYEBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-3-methylbutanamide
• IUPAC Traditional name: N-(4-aminophenyl)-3-methylbutanamide
• Synonyms: N-(4-Aminophenyl)-3-methylbutanamide

Database IDs

• CAS Number: 189576-50-9
• MDL Number: MFCD00504117
• PubChem SID: 160985250
• PubChem CID: 960630

CALCULATED PROPERTIES

• Acid pKa: 15.8977165
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7973678
• LogD (pH = 7.4): 1.8139384
• Log P: 1.8141538
• Molar Refractivity: 59.3979 cm^3
• Polarizability: 21.871172 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.391

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%