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

• ChemBase ID: 259820
• Molecular Formular: C9H14ClN3O2
• Molecular Mass: 231.67936
• Monoisotopic Mass: 231.07745438
• SMILES: [N+](=O)(c1c(NCCCN)cccc1)[O-].Cl
• Canonical SMILES: NCCCNc1ccccc1[N+](=O)[O-].Cl
• InChI: InChI=1S/C9H13N3O2.ClH/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14;/h1-2,4-5,11H,3,6-7,10H2;1H
• InChIKey: ZUGAQTRJRCXHQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01221107
• PubChem SID: 164315730
• PubChem CID: 5337613

CALCULATED PROPERTIES

• 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

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.867

Product Information

• Purity: 95%