2-[4-(1-aminoethyl)phenoxy]acetonitrile hydrochloride

• ChemBase ID: 268837
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: N#CCOc1ccc(cc1)C(N)C.Cl
• Canonical SMILES: CC(c1ccc(cc1)OCC#N)N.Cl
• InChI: InChI=1S/C10H12N2O.ClH/c1-8(12)9-2-4-10(5-3-9)13-7-6-11;/h2-5,8H,7,12H2,1H3;1H
• InChIKey: HYGCUUGLGCQWIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-aminoethyl)phenoxy]acetonitrile hydrochloride
• IUPAC Traditional name: 2-[4-(1-aminoethyl)phenoxy]acetonitrile hydrochloride
• Synonyms: 2-[4-(1-aminoethyl)phenoxy]acetonitrile hydrochloride

Database IDs

• MDL Number: MFCD16817441
• PubChem SID: 164324747
• PubChem CID: 50988108

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.111781
• LogD (pH = 7.4): -1.3493223
• Log P: 0.8938502
• Molar Refractivity: 50.4773 cm^3
• Polarizability: 19.73283 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.307

Product Information

• Purity: 95%