3-amino-N-butylbenzamide

• ChemBase ID: 21480
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(c1cc(N)ccc1)NCCCC
• Canonical SMILES: CCCCNC(=O)c1cccc(c1)N
• InChI: InChI=1S/C11H16N2O/c1-2-3-7-13-11(14)9-5-4-6-10(12)8-9/h4-6,8H,2-3,7,12H2,1H3,(H,13,14)
• InChIKey: KHNPBDZUBXOTRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-butylbenzamide
• IUPAC Traditional name: 3-amino-N-butylbenzamide
• Synonyms: 3-Amino-N-butylbenzamide

Database IDs

• CAS Number: 6837-99-6
• MDL Number: MFCD00088668
• PubChem SID: 160984787
• PubChem CID: 4060723

CALCULATED PROPERTIES

• Acid pKa: 15.14995
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5396425
• LogD (pH = 7.4): 1.5424987
• Log P: 1.5425352
• Molar Refractivity: 58.6071 cm^3
• Polarizability: 21.664173 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%