3-(2,3-dihydroindol-1-yl)-5-propoxyaniline

C17H20N2O — CID 80726948

IUPAC3-(2,3-dihydroindol-1-yl)-5-propoxyaniline
SMILESCCCOc1cc(N)cc(N2CCc3ccccc32)c1
InChIInChI=1S/C17H20N2O/c1-2-9-20-16-11-14(18)10-15(12-16)19-8-7-13-5-3-4-6-17(13)19/h3-6,10-12H,2,7-9,18H2,1H3
InChIKeyQHDDOBNONVKDRF-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.75
Rot. Bonds4

About 3-(2,3-dihydroindol-1-yl)-5-propoxyaniline

3-(2,3-dihydroindol-1-yl)-5-propoxyaniline (PubChem CID 80726948) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-(2,3-dihydroindol-1-yl)-5-propoxyaniline.

Molecular Properties

Compound Name3-(2,3-dihydroindol-1-yl)-5-propoxyaniline
PubChem CID80726948
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name3-(2,3-dihydroindol-1-yl)-5-propoxyaniline
SMILESCCCOc1cc(N)cc(N2CCc3ccccc32)c1
InChIInChI=1S/C17H20N2O/c1-2-9-20-16-11-14(18)10-15(12-16)19-8-7-13-5-3-4-6-17(13)19/h3-6,10-12H,2,7-9,18H2,1H3
InChIKeyQHDDOBNONVKDRF-UHFFFAOYSA-N
XLogP3.75
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroindol-1-yl)-5-propoxyaniline?
The IUPAC name of 3-(2,3-dihydroindol-1-yl)-5-propoxyaniline (CID 80726948) is 3-(2,3-dihydroindol-1-yl)-5-propoxyaniline.
What is the SMILES notation for 3-(2,3-dihydroindol-1-yl)-5-propoxyaniline?
The canonical SMILES for 3-(2,3-dihydroindol-1-yl)-5-propoxyaniline is CCCOc1cc(N)cc(N2CCc3ccccc32)c1.
What is the InChIKey of 3-(2,3-dihydroindol-1-yl)-5-propoxyaniline?
The InChIKey is QHDDOBNONVKDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-2-9-20-16-11-14(18)10-15(12-16)19-8-7-13-5-3-4-6-17(13)19/h3-6,10-12H,2,7-9,18H2,1H3.
What are the key properties of 3-(2,3-dihydroindol-1-yl)-5-propoxyaniline?
3-(2,3-dihydroindol-1-yl)-5-propoxyaniline has a molecular weight of 268.36 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroindol-1-yl)-5-propoxyaniline is sourced from PubChem (CID 80726948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).