2-[2-(methylamino)ethoxy]benzonitrile hydrochloride

• ChemBase ID: 272259
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: N#Cc1c(OCCNC)cccc1.Cl
• Canonical SMILES: CNCCOc1ccccc1C#N.Cl
• InChI: InChI=1S/C10H12N2O.ClH/c1-12-6-7-13-10-5-3-2-4-9(10)8-11;/h2-5,12H,6-7H2,1H3;1H
• InChIKey: PTWFHHFLRFCXMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(methylamino)ethoxy]benzonitrile hydrochloride
• IUPAC Traditional name: 2-[2-(methylamino)ethoxy]benzonitrile hydrochloride
• Synonyms: 2-[2-(methylamino)ethoxy]benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD18380634
• PubChem SID: 164328169
• PubChem CID: 50988533

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8580209
• LogD (pH = 7.4): -0.7247407
• Log P: 1.3072673
• Molar Refractivity: 50.9672 cm^3
• Polarizability: 19.888187 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.325

Product Information

• Purity: 95%