[2,3-dihydro-1-benzofuran-5-yl(pyridin-3-yl)methyl](ethyl)amine

• ChemBase ID: 273969
• Molecular Formular: C16H18N2O
• Molecular Mass: 254.32692
• Monoisotopic Mass: 254.14191321
• SMILES: c1(cc2c(OCC2)cc1)C(c1cnccc1)NCC
• Canonical SMILES: CCNC(c1ccc2c(c1)CCO2)c1cccnc1
• InChI: InChI=1S/C16H18N2O/c1-2-18-16(14-4-3-8-17-11-14)13-5-6-15-12(10-13)7-9-19-15/h3-6,8,10-11,16,18H,2,7,9H2,1H3
• InChIKey: UCBLGCWQRIKADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,3-dihydro-1-benzofuran-5-yl(pyridin-3-yl)methyl](ethyl)amine
• IUPAC Traditional name: [2,3-dihydro-1-benzofuran-5-yl(pyridin-3-yl)methyl](ethyl)amine
• Synonyms: [2,3-dihydro-1-benzofuran-5-yl(pyridin-3-yl)methyl](ethyl)amine

Database IDs

• MDL Number: MFCD12581121
• PubChem SID: 164329879
• PubChem CID: 43489859

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5628656
• LogD (pH = 7.4): 1.0577197
• Log P: 2.3371875
• Molar Refractivity: 75.9533 cm^3
• Polarizability: 29.63567 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 1.944

Product Information

• Purity: 95%