2-amino-N-butylbenzamide

• ChemBase ID: 21917
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: c1(C(=O)NCCCC)c(N)cccc1
• Canonical SMILES: CCCCNC(=O)c1ccccc1N
• InChI: InChI=1S/C11H16N2O/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12/h4-7H,2-3,8,12H2,1H3,(H,13,14)
• InChIKey: MXZDMUOYQBHOCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-butylbenzamide
• IUPAC Traditional name: 2-amino-N-butylbenzamide
• Synonyms: 2-Amino-N-butylbenzamide

Database IDs

• CAS Number: 10494-82-3
• MDL Number: MFCD00456225
• PubChem SID: 160985224
• PubChem CID: 258758

CALCULATED PROPERTIES

• Acid pKa: 15.4131365
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1914399
• LogD (pH = 7.4): 2.1925213
• Log P: 2.1925352
• Molar Refractivity: 58.6071 cm^3
• Polarizability: 21.665247 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.141

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%