(1-benzofuran-2-ylmethyl)(ethyl)amine hydrochloride

• ChemBase ID: 285840
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: o1c(cc2c1cccc2)CNCC.Cl
• Canonical SMILES: CCNCc1cc2c(o1)cccc2.Cl
• InChI: InChI=1S/C11H13NO.ClH/c1-2-12-8-10-7-9-5-3-4-6-11(9)13-10;/h3-7,12H,2,8H2,1H3;1H
• InChIKey: UAOQULHYWHYLRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzofuran-2-ylmethyl)(ethyl)amine hydrochloride
• IUPAC Traditional name: (1-benzofuran-2-ylmethyl)(ethyl)amine hydrochloride
• Synonyms: (1-benzofuran-2-ylmethyl)(ethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD03175483
• PubChem SID: 180671371
• PubChem CID: 45128156

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0285844
• LogD (pH = 7.4): 0.49998185
• Log P: 1.9675272
• Molar Refractivity: 52.7732 cm^3
• Polarizability: 21.818233 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.599

Product Information

• Purity: 95%