N-(4-aminophenyl)-3-(azepan-1-yl)propanamide

• ChemBase ID: 267197
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: C(=O)(CCN1CCCCCC1)Nc1ccc(N)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N)CCN1CCCCCC1
• InChI: InChI=1S/C15H23N3O/c16-13-5-7-14(8-6-13)17-15(19)9-12-18-10-3-1-2-4-11-18/h5-8H,1-4,9-12,16H2,(H,17,19)
• InChIKey: MCLSVFCFXFMFCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-3-(azepan-1-yl)propanamide
• IUPAC Traditional name: N-(4-aminophenyl)-3-(azepan-1-yl)propanamide
• Synonyms: N-(4-aminophenyl)-3-(azepan-1-yl)propanamide

Database IDs

• MDL Number: MFCD09052249
• PubChem SID: 164323107
• PubChem CID: 16779751

CALCULATED PROPERTIES

• Acid pKa: 15.829014
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6465676
• LogD (pH = 7.4): -0.60249853
• Log P: 1.8054763
• Molar Refractivity: 80.4928 cm^3
• Polarizability: 30.038715 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.033

Product Information

• Purity: 95%