N-(3-aminopropyl)-2-nitroaniline

• ChemBase ID: 5915
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: NCCCNc1ccccc1[N+](=O)[O-]
• Canonical SMILES: NCCCNc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H13N3O2/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14/h1-2,4-5,11H,3,6-7,10H2
• InChIKey: GVGDDEYVTBKACE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-2-nitroaniline
• IUPAC Traditional name: N-(3-aminopropyl)-2-nitroaniline
• Synonyms: N-(3-AMINOPROPYL)-2-NITROBENZENAMINE

Database IDs

• PubChem SID: 99444762; 160969340
• PubChem CID: 3581192

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.353308
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7121605
• LogD (pH = 7.4): -1.0259892
• Log P: 1.298984
• Molar Refractivity: 56.3917 cm^3
• Polarizability: 20.389326 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.43
• LOG S: -2.46
• Solubility (Water): 6.78e-01 g/l

DETAILS

DrugBank - DB08291

Drug information: experimental