N-(3-aminopropyl)-4-methyl-2-nitroaniline

• ChemBase ID: 5914
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: NCCCNc1ccc(cc1[N+](=O)[O-])C
• Canonical SMILES: NCCCNc1ccc(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C10H15N3O2/c1-8-3-4-9(12-6-2-5-11)10(7-8)13(14)15/h3-4,7,12H,2,5-6,11H2,1H3
• InChIKey: FKZUPMCBVURANR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-4-methyl-2-nitroaniline
• IUPAC Traditional name: N-(3-aminopropyl)-4-methyl-2-nitroaniline
• Synonyms: N-(3-AMINOPROPYL)-4-METHYL-2-NITROBENZENAMINE

Database IDs

• PubChem SID: 162103355
• PubChem CID: 5276854

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.985174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1987394
• LogD (pH = 7.4): -0.5125678
• Log P: 1.8124055
• Molar Refractivity: 61.4329 cm^3
• Polarizability: 22.14957 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.8
• LOG S: -2.65
• Solubility (Water): 4.72e-01 g/l

DETAILS

DrugBank - DB08290

Drug information: experimental