3-nitro-N-propylaniline hydrochloride

• ChemBase ID: 45280
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: [N+](=O)(c1cc(NCCC)ccc1)[O-].Cl
• Canonical SMILES: CCCNc1cccc(c1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c1-2-6-10-8-4-3-5-9(7-8)11(12)13;/h3-5,7,10H,2,6H2,1H3;1H
• InChIKey: KLVIOEPFHWKBBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-N-propylaniline hydrochloride
• IUPAC Traditional name: 3-nitro-N-propylaniline hydrochloride
• Synonyms: (3-Nitrophenyl)propylamine hydrochloride

Database IDs

• MDL Number: MFCD12195851
• PubChem SID: 162050043
• PubChem CID: 44229259

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2599237
• LogD (pH = 7.4): 2.26527
• Log P: 2.2653384
• Molar Refractivity: 52.8491 cm^3
• Polarizability: 18.858198 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false