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

• ChemBase ID: 234859
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: [N+](=O)(c1cc(C(N)CC)ccc1)[O-]
• Canonical SMILES: CCC(c1cccc(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C9H12N2O2/c1-2-9(10)7-4-3-5-8(6-7)11(12)13/h3-6,9H,2,10H2,1H3
• InChIKey: ONWQSIRAWSRGBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrophenyl)propan-1-amine
• IUPAC Traditional name: 1-(3-nitrophenyl)propan-1-amine
• Synonyms: 1-(3-nitrophenyl)propan-1-amine

Database IDs

• MDL Number: MFCD11132499
• PubChem SID: 164290769
• PubChem CID: 43082605

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0016121
• LogD (pH = 7.4): -0.0020716875
• Log P: 1.9780959
• Molar Refractivity: 50.7989 cm^3
• Polarizability: 19.232155 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.675

Product Information

• Purity: 95%