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

• ChemBase ID: 20398
• Molecular Formular: C16H17NO
• Molecular Mass: 239.31228
• Monoisotopic Mass: 239.13101417
• SMILES: c1(Oc2cc3c(cc2)CCC3)c(cc(N)cc1)C
• Canonical SMILES: Nc1ccc(c(c1)C)Oc1ccc2c(c1)CCC2
• InChI: InChI=1S/C16H17NO/c1-11-9-14(17)6-8-16(11)18-15-7-5-12-3-2-4-13(12)10-15/h5-10H,2-4,17H2,1H3
• InChIKey: VPQVEZXLUCPPDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687592
• PubChem SID: 160983705
• PubChem CID: 26190104

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1178226
• LogD (pH = 7.4): 4.1650767
• Log P: 4.165714
• Molar Refractivity: 74.9216 cm^3
• Polarizability: 28.226461 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