3-amino-N-tert-butylbenzamide

• ChemBase ID: 23347
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(NC(C)(C)C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C11H16N2O/c1-11(2,3)13-10(14)8-5-4-6-9(12)7-8/h4-7H,12H2,1-3H3,(H,13,14)
• InChIKey: DHAJHGGHYYPVTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-tert-butylbenzamide
• IUPAC Traditional name: 3-amino-N-tert-butylbenzamide
• Synonyms: 3-Amino-N-(tert-butyl)benzamide; 3-amino-N-tert-butylbenzamide

Database IDs

• CAS Number: 25900-62-3
• MDL Number: MFCD00461425
• PubChem SID: 160986654
• PubChem CID: 4539288

CALCULATED PROPERTIES

• Acid pKa: 15.344015
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2697202
• LogD (pH = 7.4): 1.2725595
• Log P: 1.2725959
• Molar Refractivity: 58.5391 cm^3
• Polarizability: 21.66412 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.191

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%