2-(4-nitrophenyl)propan-2-amine hydrochloride

• ChemBase ID: 235704
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: [N+](=O)(c1ccc(C(N)(C)C)cc1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C(N)(C)C.Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c1-9(2,10)7-3-5-8(6-4-7)11(12)13;/h3-6H,10H2,1-2H3;1H
• InChIKey: DLZQZCYMSGZZFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)propan-2-amine hydrochloride
• IUPAC Traditional name: 2-(4-nitrophenyl)propan-2-amine hydrochloride
• Synonyms: 2-(4-nitrophenyl)propan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD08689977
• PubChem SID: 164291614
• PubChem CID: 22611415

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2704409
• LogD (pH = 7.4): -0.52026093
• Log P: 1.7361501
• Molar Refractivity: 50.9131 cm^3
• Polarizability: 19.231703 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): 1.545

Product Information

• Purity: 95%