2-(2,3-dihydro-1H-inden-5-yloxy)-5-methylaniline

• ChemBase ID: 19859
• Molecular Formular: C16H17NO
• Molecular Mass: 239.31228
• Monoisotopic Mass: 239.13101417
• SMILES: c1(c(cc(cc1)C)N)Oc1cc2c(cc1)CCC2
• Canonical SMILES: Cc1ccc(c(c1)N)Oc1ccc2c(c1)CCC2
• InChI: InChI=1S/C16H17NO/c1-11-5-8-16(15(17)9-11)18-14-7-6-12-3-2-4-13(12)10-14/h5-10H,2-4,17H2,1H3
• InChIKey: HKTMMWUCZHFSPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-5-yloxy)-5-methylaniline
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-5-yloxy)-5-methylaniline
• Synonyms: 2-(2,3-Dihydro-1H-inden-5-yloxy)-5-methylphenylamine

Database IDs

• MDL Number: MFCD08687590
• PubChem SID: 160983166
• PubChem CID: 26189511

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.162762
• LogD (pH = 7.4): 4.1656766
• Log P: 4.165714
• Molar Refractivity: 74.9216 cm^3
• Polarizability: 28.226973 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false