4-amino-N-propylbenzamide

• ChemBase ID: 23438
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(c1ccc(N)cc1)NCCC
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C10H14N2O/c1-2-7-12-10(13)8-3-5-9(11)6-4-8/h3-6H,2,7,11H2,1H3,(H,12,13)
• InChIKey: MPSUFQMXTCIJCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-propylbenzamide
• IUPAC Traditional name: 4-amino-N-propylbenzamide
• Synonyms: 4-Amino-N-propylbenzamide

Database IDs

• CAS Number: 38681-78-6
• MDL Number: MFCD01940421
• PubChem SID: 160986745
• PubChem CID: 428344

CALCULATED PROPERTIES

• Acid pKa: 15.76942
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0941466
• LogD (pH = 7.4): 1.0979183
• Log P: 1.0979666
• Molar Refractivity: 54.0061 cm^3
• Polarizability: 19.821316 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 104°C
• Hydrophobicity(logP): 1.012

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%