2-(2,3-dihydro-1H-inden-5-yloxy)-4-methylaniline

• ChemBase ID: 19939
• Molecular Formular: C16H17NO
• Molecular Mass: 239.31228
• Monoisotopic Mass: 239.13101417
• SMILES: c1(Oc2cc3c(cc2)CCC3)c(ccc(c1)C)N
• Canonical SMILES: Cc1ccc(c(c1)Oc1ccc2c(c1)CCC2)N
• InChI: InChI=1S/C16H17NO/c1-11-5-8-15(17)16(9-11)18-14-7-6-12-3-2-4-13(12)10-14/h5-10H,2-4,17H2,1H3
• InChIKey: KKRDMKUPELOSST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-5-yloxy)-4-methylaniline
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-5-yloxy)-4-methylaniline
• Synonyms: 2-(2,3-Dihydro-1H-inden-5-yloxy)-4-methylphenylamine

Database IDs

• MDL Number: MFCD08687589
• PubChem SID: 160983246
• PubChem CID: 26189615

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.161228
• LogD (pH = 7.4): 4.165657
• Log P: 4.165714
• Molar Refractivity: 74.9216 cm^3
• Polarizability: 28.226694 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