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

• ChemBase ID: 258709
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: [N+](=O)(c1ccc(CNC(C)C)cc1)[O-]
• Canonical SMILES: CC(NCc1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C10H14N2O2/c1-8(2)11-7-9-3-5-10(6-4-9)12(13)14/h3-6,8,11H,7H2,1-2H3
• InChIKey: QNGBQYXZCFXBHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08757581
• PubChem SID: 164314619
• PubChem CID: 13905385

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

• Hydrophobicity(logP): 2.091

Product Information

• Purity: 95%