2-(7-butoxy-3,3-diethyl-4-fluoro-2H-indol-1-yl)aniline

C22H29FN2O — CID 118375139

IUPAC2-(7-butoxy-3,3-diethyl-4-fluoro-2H-indol-1-yl)aniline
SMILESCCCCOc1ccc(F)c2c1N(c1ccccc1N)CC2(CC)CC
InChIInChI=1S/C22H29FN2O/c1-4-7-14-26-19-13-12-16(23)20-21(19)25(15-22(20,5-2)6-3)18-11-9-8-10-17(18)24/h8-13H,4-7,14-15,24H2,1-3H3
InChIKeyBXYNUMZHCKJAPI-UHFFFAOYSA-N
MW356.49 g/mol
LogP5.80
Rot. Bonds7

About 2-(7-butoxy-3,3-diethyl-4-fluoro-2H-indol-1-yl)aniline

2-(7-butoxy-3,3-diethyl-4-fluoro-2H-indol-1-yl)aniline (PubChem CID 118375139) has the molecular formula C22H29FN2O and a molecular weight of 356.49 g/mol. Its IUPAC name is 2-(7-butoxy-3,3-diethyl-4-fluoro-2H-indol-1-yl)aniline.

Molecular Properties

Compound Name2-(7-butoxy-3,3-diethyl-4-fluoro-2H-indol-1-yl)aniline
PubChem CID118375139
Molecular FormulaC22H29FN2O
Molecular Weight356.49 g/mol
Exact Mass356.23
IUPAC Name2-(7-butoxy-3,3-diethyl-4-fluoro-2H-indol-1-yl)aniline
SMILESCCCCOc1ccc(F)c2c1N(c1ccccc1N)CC2(CC)CC
InChIInChI=1S/C22H29FN2O/c1-4-7-14-26-19-13-12-16(23)20-21(19)25(15-22(20,5-2)6-3)18-11-9-8-10-17(18)24/h8-13H,4-7,14-15,24H2,1-3H3
InChIKeyBXYNUMZHCKJAPI-UHFFFAOYSA-N
XLogP5.80
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 55.80
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

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CID 60790205
3-fluoro-2-hexoxyaniline
CID 104831272
1-butoxy-2,3,4-trifluorobenzene
CID 53441447
2-[2-(3,3-diethylazetidin-1-yl)phenoxy]ethanamine
CID 79687732
4-butoxy-5-fluorobenzene-1,2-diamine
CID 170437526
5-butoxynaphthalen-1-amine
CID 67167958
1,4-dibutoxynaphthalene
CID 22016411
(2-butoxy-6-fluorophenyl)-dimethylborane
CID 67978515
1-(2-butoxyphenyl)pyrrolidine
CID 154391189
2-[6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]aniline
CID 156503572
2-octoxyaniline
CID 14747235
2-butoxy-5-phenylaniline
CID 54853554

Frequently Asked Questions

What is the IUPAC name of 2-(7-butoxy-3,3-diethyl-4-fluoro-2H-indol-1-yl)aniline?
The IUPAC name of 2-(7-butoxy-3,3-diethyl-4-fluoro-2H-indol-1-yl)aniline (CID 118375139) is 2-(7-butoxy-3,3-diethyl-4-fluoro-2H-indol-1-yl)aniline.
What is the SMILES notation for 2-(7-butoxy-3,3-diethyl-4-fluoro-2H-indol-1-yl)aniline?
The canonical SMILES for 2-(7-butoxy-3,3-diethyl-4-fluoro-2H-indol-1-yl)aniline is CCCCOc1ccc(F)c2c1N(c1ccccc1N)CC2(CC)CC.
What is the InChIKey of 2-(7-butoxy-3,3-diethyl-4-fluoro-2H-indol-1-yl)aniline?
The InChIKey is BXYNUMZHCKJAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O/c1-4-7-14-26-19-13-12-16(23)20-21(19)25(15-22(20,5-2)6-3)18-11-9-8-10-17(18)24/h8-13H,4-7,14-15,24H2,1-3H3.
What are the key properties of 2-(7-butoxy-3,3-diethyl-4-fluoro-2H-indol-1-yl)aniline?
2-(7-butoxy-3,3-diethyl-4-fluoro-2H-indol-1-yl)aniline has a molecular weight of 356.49 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-butoxy-3,3-diethyl-4-fluoro-2H-indol-1-yl)aniline is sourced from PubChem (CID 118375139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).