4-(4-nitrophenyl)butan-1-amine

• ChemBase ID: 277946
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: [N+](=O)(c1ccc(cc1)CCCCN)[O-]
• Canonical SMILES: NCCCCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H14N2O2/c11-8-2-1-3-9-4-6-10(7-5-9)12(13)14/h4-7H,1-3,8,11H2
• InChIKey: QPHLFSGMBIJFRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitrophenyl)butan-1-amine
• IUPAC Traditional name: 4-(4-nitrophenyl)butan-1-amine
• Synonyms: 4-(4-nitrophenyl)butan-1-amine

Database IDs

• MDL Number: MFCD12190415
• PubChem SID: 164333856
• PubChem CID: 10845488

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8071842
• LogD (pH = 7.4): -0.38720205
• Log P: 2.2167969
• Molar Refractivity: 55.8131 cm^3
• Polarizability: 20.99906 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 2.084

Product Information

• Purity: 95%