3-[3-(4-bromoindol-1-yl)propoxy]aniline

C17H17BrN2O — CID 115351430

IUPAC3-[3-(4-bromoindol-1-yl)propoxy]aniline
SMILESNc1cccc(OCCCn2ccc3c(Br)cccc32)c1
InChIInChI=1S/C17H17BrN2O/c18-16-6-2-7-17-15(16)8-10-20(17)9-3-11-21-14-5-1-4-13(19)12-14/h1-2,4-8,10,12H,3,9,11,19H2
InChIKeyAQEBUEIWJTXTOS-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.46
Rot. Bonds5

About 3-[3-(4-bromoindol-1-yl)propoxy]aniline

3-[3-(4-bromoindol-1-yl)propoxy]aniline (PubChem CID 115351430) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 3-[3-(4-bromoindol-1-yl)propoxy]aniline.

Molecular Properties

Compound Name3-[3-(4-bromoindol-1-yl)propoxy]aniline
PubChem CID115351430
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name3-[3-(4-bromoindol-1-yl)propoxy]aniline
SMILESNc1cccc(OCCCn2ccc3c(Br)cccc32)c1
InChIInChI=1S/C17H17BrN2O/c18-16-6-2-7-17-15(16)8-10-20(17)9-3-11-21-14-5-1-4-13(19)12-14/h1-2,4-8,10,12H,3,9,11,19H2
InChIKeyAQEBUEIWJTXTOS-UHFFFAOYSA-N
XLogP4.46
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-methylindol-1-yl)ethoxy]aniline
CID 43365841
1-[3-(3-aminophenoxy)propyl]-3-bromopyridin-2-one
CID 82147667
1-[3-(3-aminophenoxy)propyl]-3-methylimidazol-2-one
CID 80579175
5-[3-(3-aminophenoxy)propyl]thieno[3,2-c]pyridin-4-one
CID 115911999
3-[3-(2,4,6-tribromophenoxy)propoxy]aniline
CID 43366205
4-fluoro-1-(3-phenoxypropyl)indole
CID 82792007
4-bromo-1-(3-phenylpropyl)indole
CID 116625927
2-(4-bromoindol-1-yl)ethanol
CID 66827454
4-bromo-1-[2-(trifluoromethoxy)ethyl]indole
CID 116626212
3-(3-pyrazol-1-ylpropoxy)aniline
CID 43174290
4-(4-bromoindol-1-yl)-N-methylbutan-1-amine
CID 115352042
4-methoxy-1-(3-phenoxypropyl)indole
CID 83165816

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromoindol-1-yl)propoxy]aniline?
The IUPAC name of 3-[3-(4-bromoindol-1-yl)propoxy]aniline (CID 115351430) is 3-[3-(4-bromoindol-1-yl)propoxy]aniline.
What is the SMILES notation for 3-[3-(4-bromoindol-1-yl)propoxy]aniline?
The canonical SMILES for 3-[3-(4-bromoindol-1-yl)propoxy]aniline is Nc1cccc(OCCCn2ccc3c(Br)cccc32)c1.
What is the InChIKey of 3-[3-(4-bromoindol-1-yl)propoxy]aniline?
The InChIKey is AQEBUEIWJTXTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c18-16-6-2-7-17-15(16)8-10-20(17)9-3-11-21-14-5-1-4-13(19)12-14/h1-2,4-8,10,12H,3,9,11,19H2.
What are the key properties of 3-[3-(4-bromoindol-1-yl)propoxy]aniline?
3-[3-(4-bromoindol-1-yl)propoxy]aniline has a molecular weight of 345.24 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromoindol-1-yl)propoxy]aniline is sourced from PubChem (CID 115351430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).