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

• ChemBase ID: 277952
• Molecular Formular: C10H16ClN3O2
• Molecular Mass: 245.70594
• Monoisotopic Mass: 245.09310445
• SMILES: [N+](=O)(c1c(ccc(c1)C)NCCCN)[O-].Cl
• Canonical SMILES: NCCCNc1ccc(cc1[N+](=O)[O-])C.Cl
• InChI: InChI=1S/C10H15N3O2.ClH/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;1H
• InChIKey: MIIBYEUDNUFALI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982465
• PubChem SID: 164333862
• PubChem CID: 11436521

CALCULATED PROPERTIES

• 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

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 2.366

Product Information

• Purity: 95%