1-(4-methyl-3-nitrophenyl)ethan-1-amine hydrochloride

• ChemBase ID: 234924
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: [N+](=O)(c1cc(ccc1C)C(N)C)[O-].Cl
• Canonical SMILES: CC(c1ccc(c(c1)[N+](=O)[O-])C)N.Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c1-6-3-4-8(7(2)10)5-9(6)11(12)13;/h3-5,7H,10H2,1-2H3;1H
• InChIKey: ZYPQFUQEUKGUPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-3-nitrophenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(4-methyl-3-nitrophenyl)ethanamine hydrochloride
• Synonyms: 1-(4-methyl-3-nitrophenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22056339
• PubChem SID: 164290834
• PubChem CID: 71755394

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0100625
• LogD (pH = 7.4): -0.0061223973
• Log P: 1.9689949
• Molar Refractivity: 51.3161 cm^3
• Polarizability: 19.158108 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.565

Product Information

• Purity: 95%