[2-(4-methoxyphenyl)indolizin-3-yl]methanamine

• ChemBase ID: 118049
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: n12c(c(cc1cccc2)c1ccc(cc1)OC)CN
• Canonical SMILES: COc1ccc(cc1)c1cc2n(c1CN)cccc2
• InChI: InChI=1S/C16H16N2O/c1-19-14-7-5-12(6-8-14)15-10-13-4-2-3-9-18(13)16(15)11-17/h2-10H,11,17H2,1H3
• InChIKey: MCRYFKWGEOXAHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methoxyphenyl)indolizin-3-yl]methanamine
• IUPAC Traditional name: [2-(4-methoxyphenyl)indolizin-3-yl]methanamine
• Synonyms: {[2-(4-methoxyphenyl)indolizin-3-yl]methyl}amine

Database IDs

• MDL Number: MFCD16653364
• PubChem SID: 162099102
• PubChem CID: 45496733

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.816091
• LogD (pH = 7.4): 0.29168704
• Log P: 2.1450834
• Molar Refractivity: 78.091 cm^3
• Polarizability: 31.81296 Å^3
• Polar Surface Area: 39.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.048

Product Information

• Purity: 95+%