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

• ChemBase ID: 118047
• Molecular Formular: C16H16N2
• Molecular Mass: 236.31164
• Monoisotopic Mass: 236.13134852
• SMILES: n12c(c(cc1cccc2)c1ccc(cc1)C)CN
• Canonical SMILES: NCc1c(cc2n1cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C16H16N2/c1-12-5-7-13(8-6-12)15-10-14-4-2-3-9-18(14)16(15)11-17/h2-10H,11,17H2,1H3
• InChIKey: KXXWAIOZVXSBID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653363
• PubChem SID: 162089445
• PubChem CID: 45496731

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.14463057
• LogD (pH = 7.4): 0.9649957
• Log P: 2.8161762
• Molar Refractivity: 76.669 cm^3
• Polarizability: 31.146173 Å^3
• Polar Surface Area: 30.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.39

Product Information

• Purity: 95+%