ethyl[(2-nitrophenyl)methyl]amine hydrochloride

• ChemBase ID: 256577
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: [N+](=O)(c1c(CNCC)cccc1)[O-].Cl
• Canonical SMILES: CCNCc1ccccc1[N+](=O)[O-].Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c1-2-10-7-8-5-3-4-6-9(8)11(12)13;/h3-6,10H,2,7H2,1H3;1H
• InChIKey: LMBSFRUHZXUYJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[(2-nitrophenyl)methyl]amine hydrochloride
• IUPAC Traditional name: ethyl[(2-nitrophenyl)methyl]amine hydrochloride
• Synonyms: N-(2-nitrobenzyl)ethanamine hydrochloride

Database IDs

• MDL Number: MFCD10686927
• PubChem SID: 164312487
• PubChem CID: 42891898

CALCULATED PROPERTIES

• Log P: 1.8283868
• Molar Refractivity: 51.3793 cm^3
• Polarizability: 19.232927 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2085938
• LogD (pH = 7.4): 0.2645543

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.702

Product Information

• Purity: 95%