methyl[(3-nitrophenyl)methyl]amine hydrochloride

• ChemBase ID: 256321
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: [N+](=O)(c1cc(CNC)ccc1)[O-].Cl
• Canonical SMILES: CNCc1cccc(c1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C8H10N2O2.ClH/c1-9-6-7-3-2-4-8(5-7)10(11)12;/h2-5,9H,6H2,1H3;1H
• InChIKey: PBYAYJHCOPZPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07110167
• PubChem SID: 164312231
• PubChem CID: 522947

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6422833
• LogD (pH = 7.4): -0.3255922
• Log P: 1.4715788
• Molar Refractivity: 46.6307 cm^3
• Polarizability: 17.395002 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.253

Product Information

• Purity: 95%