N-(3-aminophenyl)-2-(azepan-1-yl)acetamide

• ChemBase ID: 267186
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: C(=O)(Nc1cc(N)ccc1)CN1CCCCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)N)CN1CCCCCC1
• InChI: InChI=1S/C14H21N3O/c15-12-6-5-7-13(10-12)16-14(18)11-17-8-3-1-2-4-9-17/h5-7,10H,1-4,8-9,11,15H2,(H,16,18)
• InChIKey: ICJJXBMTHUXEEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-2-(azepan-1-yl)acetamide
• IUPAC Traditional name: N-(3-aminophenyl)-2-(azepan-1-yl)acetamide
• Synonyms: N-(3-aminophenyl)-2-(azepan-1-yl)acetamide

Database IDs

• MDL Number: MFCD09052138
• PubChem SID: 164323096
• PubChem CID: 16779639

CALCULATED PROPERTIES

• Acid pKa: 13.437142
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.78445697
• LogD (pH = 7.4): 0.9676577
• Log P: 1.5684636
• Molar Refractivity: 75.7934 cm^3
• Polarizability: 28.196222 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.838

Product Information

• Purity: 95%