3-(3-aminophenoxymethyl)benzonitrile hydrochloride

• ChemBase ID: 256818
• Molecular Formular: C14H13ClN2O
• Molecular Mass: 260.71882
• Monoisotopic Mass: 260.07164073
• SMILES: N#Cc1cc(COc2cc(N)ccc2)ccc1.Cl
• Canonical SMILES: N#Cc1cccc(c1)COc1cccc(c1)N.Cl
• InChI: InChI=1S/C14H12N2O.ClH/c15-9-11-3-1-4-12(7-11)10-17-14-6-2-5-13(16)8-14;/h1-8H,10,16H2;1H
• InChIKey: MYQIQSFHKQDFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-aminophenoxymethyl)benzonitrile hydrochloride
• IUPAC Traditional name: 3-(3-aminophenoxymethyl)benzonitrile hydrochloride
• Synonyms: 3-[(3-aminophenoxy)methyl]benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD11099487
• PubChem SID: 164312728
• PubChem CID: 43810664

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.559625
• LogD (pH = 7.4): 2.5671215
• Log P: 2.5672178
• Molar Refractivity: 67.5558 cm^3
• Polarizability: 25.414516 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.205

Product Information

• Purity: 95%