3-(4-nitrophenyl)propan-1-amine

• ChemBase ID: 804356
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(CCc1ccc(cc1)[N+](=O)[O-])N
• Canonical SMILES: NCCCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H12N2O2/c10-7-1-2-8-3-5-9(6-4-8)11(12)13/h3-6H,1-2,7,10H2
• InChIKey: WEAIFQNRMFIGTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)propan-1-amine
• IUPAC Traditional name: 3-(4-nitrophenyl)propan-1-amine
• Synonyms: 3-(4-NITROPHENYL)PROPAN-1-AMINE

Database IDs

• CAS Number: 80258-61-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2477611
• LogD (pH = 7.4): -0.72530407
• Log P: 1.7722284
• Molar Refractivity: 50.2079 cm^3
• Polarizability: 19.160366 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%