4-(2-aminoethoxy)benzonitrile hydrochloride

• ChemBase ID: 278849
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: N#Cc1ccc(cc1)OCCN.Cl
• Canonical SMILES: NCCOc1ccc(cc1)C#N.Cl
• InChI: InChI=1S/C9H10N2O.ClH/c10-5-6-12-9-3-1-8(7-11)2-4-9;/h1-4H,5-6,10H2;1H
• InChIKey: BKXZWODKDCNQGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethoxy)benzonitrile hydrochloride
• IUPAC Traditional name: 4-(2-aminoethoxy)benzonitrile hydrochloride
• Synonyms: 4-(2-aminoethoxy)benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD20441526
• PubChem SID: 164334759
• PubChem CID: 22987854

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.086911
• LogD (pH = 7.4): -0.98127276
• Log P: 0.87468696
• Molar Refractivity: 46.1926 cm^3
• Polarizability: 18.04192 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 1.02

Product Information

• Purity: 95%