ethyl[(3-nitrophenyl)methyl]amine hydrochloride

• ChemBase ID: 256641
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: [N+](=O)(c1cc(CNCC)ccc1)[O-].Cl
• Canonical SMILES: CCNCc1cccc(c1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c1-2-10-7-8-4-3-5-9(6-8)11(12)13;/h3-6,10H,2,7H2,1H3;1H
• InChIKey: IPELTCBRKZZTTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[(3-nitrophenyl)methyl]amine hydrochloride
• IUPAC Traditional name: ethyl[(3-nitrophenyl)methyl]amine hydrochloride
• Synonyms: N-(3-nitrobenzyl)ethanamine hydrochloride

Database IDs

• MDL Number: MFCD07110182
• PubChem SID: 164312551
• PubChem CID: 17293882

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3048909
• LogD (pH = 7.4): -0.045989595
• Log P: 1.8283868
• Molar Refractivity: 51.3793 cm^3
• Polarizability: 19.232594 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.782

Product Information

• Purity: 95%