4-[2-(dimethylamino)ethoxy]-3-methoxybenzonitrile hydrochloride

• ChemBase ID: 260189
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: N#Cc1cc(c(cc1)OCCN(C)C)OC.Cl
• Canonical SMILES: COc1cc(C#N)ccc1OCCN(C)C.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c1-14(2)6-7-16-11-5-4-10(9-13)8-12(11)15-3;/h4-5,8H,6-7H2,1-3H3;1H
• InChIKey: FHZFVEKIVUTIJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)ethoxy]-3-methoxybenzonitrile hydrochloride
• IUPAC Traditional name: 4-[2-(dimethylamino)ethoxy]-3-methoxybenzonitrile hydrochloride
• Synonyms: 4-[2-(dimethylamino)ethoxy]-3-methoxybenzonitrile hydrochloride

Database IDs

• MDL Number: MFCD12197356
• PubChem SID: 164316099
• PubChem CID: 45791519

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.481733
• LogD (pH = 7.4): 0.22813503
• Log P: 1.532644
• Molar Refractivity: 62.7251 cm^3
• Polarizability: 24.244003 Å^3
• Polar Surface Area: 45.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 1.644

Product Information

• Purity: 95%