2-[4-(aminomethyl)phenoxy]acetonitrile hydrochloride

• ChemBase ID: 269334
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: N#CCOc1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)OCC#N.Cl
• InChI: InChI=1S/C9H10N2O.ClH/c10-5-6-12-9-3-1-8(7-11)2-4-9;/h1-4H,6-7,11H2;1H
• InChIKey: PRRLNANRUDWRIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(aminomethyl)phenoxy]acetonitrile hydrochloride
• IUPAC Traditional name: 2-[4-(aminomethyl)phenoxy]acetonitrile hydrochloride
• Synonyms: 2-[4-(aminomethyl)phenoxy]acetonitrile hydrochloride

Database IDs

• MDL Number: MFCD16817552
• PubChem SID: 164325244
• PubChem CID: 50988706

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5103948
• LogD (pH = 7.4): -1.5693803
• Log P: 0.47727516
• Molar Refractivity: 46.0585 cm^3
• Polarizability: 17.890589 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0020

Product Information

• Purity: 95%