2-[3-(aminomethyl)phenoxy]butanenitrile hydrochloride

• ChemBase ID: 274655
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: N#CC(Oc1cc(CN)ccc1)CC.Cl
• Canonical SMILES: CCC(Oc1cccc(c1)CN)C#N.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c1-2-10(8-13)14-11-5-3-4-9(6-11)7-12;/h3-6,10H,2,7,12H2,1H3;1H
• InChIKey: JQCDUPPQOVMCIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(aminomethyl)phenoxy]butanenitrile hydrochloride
• IUPAC Traditional name: 2-[3-(aminomethyl)phenoxy]butanenitrile hydrochloride
• Synonyms: 2-[3-(aminomethyl)phenoxy]butanenitrile hydrochloride

Database IDs

• MDL Number: MFCD18838929
• PubChem SID: 164330565
• PubChem CID: 54593305

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4109502
• LogD (pH = 7.4): -0.41007948
• Log P: 1.5685618
• Molar Refractivity: 55.0764 cm^3
• Polarizability: 21.576496 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.836

Product Information

• Purity: 95%