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

• ChemBase ID: 276078
• Molecular Formular: C17H20N2
• Molecular Mass: 252.3541
• Monoisotopic Mass: 252.16264865
• SMILES: c1(cc2c(cc1)CCC2)C(c1cnccc1)NCC
• Canonical SMILES: CCNC(c1ccc2c(c1)CCC2)c1cccnc1
• InChI: InChI=1S/C17H20N2/c1-2-19-17(16-7-4-10-18-12-16)15-9-8-13-5-3-6-14(13)11-15/h4,7-12,17,19H,2-3,5-6H2,1H3
• InChIKey: GLJGVOUSCXFWPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12474090
• PubChem SID: 164331988
• PubChem CID: 43491745

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49868044
• LogD (pH = 7.4): 2.065105
• Log P: 3.4626558
• Molar Refractivity: 79.0617 cm^3
• Polarizability: 30.763786 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.903

Product Information

• Purity: 95%