2-{4-[(methylamino)methyl]phenoxy}benzonitrile hydrochloride

• ChemBase ID: 34398
• Molecular Formular: C15H15ClN2O
• Molecular Mass: 274.7454
• Monoisotopic Mass: 274.08729079
• SMILES: N#Cc1c(Oc2ccc(cc2)CNC)cccc1.Cl
• Canonical SMILES: CNCc1ccc(cc1)Oc1ccccc1C#N.Cl
• InChI: InChI=1S/C15H14N2O.ClH/c1-17-11-12-6-8-14(9-7-12)18-15-5-3-2-4-13(15)10-16;/h2-9,17H,11H2,1H3;1H
• InChIKey: SGNFNBBWBQJJPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(methylamino)methyl]phenoxy}benzonitrile hydrochloride
• IUPAC Traditional name: 2-{4-[(methylamino)methyl]phenoxy}benzonitrile hydrochloride
• Synonyms: 2-{4-[(Methylamino)methyl]phenoxy}benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD12027062
• PubChem SID: 160997705
• PubChem CID: 46736942

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.291517
• LogD (pH = 7.4): 0.76703495
• Log P: 2.887978
• Molar Refractivity: 71.2684 cm^3
• Polarizability: 27.71683 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false