[(4-nitrophenyl)methyl](propan-2-yl)amine hydrochloride

• ChemBase ID: 262243
• Molecular Formular: C10H15ClN2O2
• Molecular Mass: 230.6913
• Monoisotopic Mass: 230.08220541
• SMILES: [N+](=O)(c1ccc(CNC(C)C)cc1)[O-].Cl
• Canonical SMILES: CC(NCc1ccc(cc1)[N+](=O)[O-])C.Cl
• InChI: InChI=1S/C10H14N2O2.ClH/c1-8(2)11-7-9-3-5-10(6-4-9)12(13)14;/h3-6,8,11H,7H2,1-2H3;1H
• InChIKey: URAGTRFNJVZIBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-nitrophenyl)methyl](propan-2-yl)amine hydrochloride
• IUPAC Traditional name: isopropyl[(4-nitrophenyl)methyl]amine hydrochloride
• Synonyms: [(4-nitrophenyl)methyl](propan-2-yl)amine hydrochloride

Database IDs

• MDL Number: MFCD00083671
• PubChem SID: 164318153
• PubChem CID: 17156118

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.91311604
• LogD (pH = 7.4): 0.25279325
• Log P: 2.2449617
• Molar Refractivity: 55.7981 cm^3
• Polarizability: 21.071585 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 2.091

Product Information

• Purity: 95%