3-(4-amino-3-methylphenoxymethyl)benzonitrile hydrochloride

• ChemBase ID: 269652
• Molecular Formular: C15H15ClN2O
• Molecular Mass: 274.7454
• Monoisotopic Mass: 274.08729079
• SMILES: N#Cc1cc(COc2cc(c(cc2)N)C)ccc1.Cl
• Canonical SMILES: N#Cc1cccc(c1)COc1ccc(c(c1)C)N.Cl
• InChI: InChI=1S/C15H14N2O.ClH/c1-11-7-14(5-6-15(11)17)18-10-13-4-2-3-12(8-13)9-16;/h2-8H,10,17H2,1H3;1H
• InChIKey: APOBHBNILOSBRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-amino-3-methylphenoxymethyl)benzonitrile hydrochloride
• IUPAC Traditional name: 3-(4-amino-3-methylphenoxymethyl)benzonitrile hydrochloride
• Synonyms: 3-(4-amino-3-methylphenoxymethyl)benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD16990673
• PubChem SID: 164325562
• PubChem CID: 50988138

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0142727
• LogD (pH = 7.4): 3.0797367
• Log P: 3.0806394
• Molar Refractivity: 72.597 cm^3
• Polarizability: 27.179539 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 2.654

Product Information

• Purity: 95%