3-(2-benzyl-5-fluoro-3,4-dimethoxyphenoxy)aniline

C21H20FNO3 — CID 143467126

IUPAC3-(2-benzyl-5-fluoro-3,4-dimethoxyphenoxy)aniline
SMILESCOc1c(F)cc(Oc2cccc(N)c2)c(Cc2ccccc2)c1OC
InChIInChI=1S/C21H20FNO3/c1-24-20-17(11-14-7-4-3-5-8-14)19(13-18(22)21(20)25-2)26-16-10-6-9-15(23)12-16/h3-10,12-13H,11,23H2,1-2H3
InChIKeyQNRNCMYTNJITFK-UHFFFAOYSA-N
MW353.39 g/mol
LogP4.81
Rot. Bonds6

About 3-(2-benzyl-5-fluoro-3,4-dimethoxyphenoxy)aniline

3-(2-benzyl-5-fluoro-3,4-dimethoxyphenoxy)aniline (PubChem CID 143467126) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is 3-(2-benzyl-5-fluoro-3,4-dimethoxyphenoxy)aniline.

Molecular Properties

Compound Name3-(2-benzyl-5-fluoro-3,4-dimethoxyphenoxy)aniline
PubChem CID143467126
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Name3-(2-benzyl-5-fluoro-3,4-dimethoxyphenoxy)aniline
SMILESCOc1c(F)cc(Oc2cccc(N)c2)c(Cc2ccccc2)c1OC
InChIInChI=1S/C21H20FNO3/c1-24-20-17(11-14-7-4-3-5-8-14)19(13-18(22)21(20)25-2)26-16-10-6-9-15(23)12-16/h3-10,12-13H,11,23H2,1-2H3
InChIKeyQNRNCMYTNJITFK-UHFFFAOYSA-N
XLogP4.81
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 11988330
2,3,5-Trimethoxy-4''-amino-trans-stilbene
CID 49799657
5-methoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline;hydrochloride
CID 127039221
1,2,3-Trimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-8-amine
CID 171350584
4-[2-(2,4,5-Trimethoxyphenyl)ethyl]aniline
CID 172460117
5-(1,1-Difluoroethoxy)-2-[2-(3,4,5-trimethoxyphenyl)ethyl]aniline
CID 177656742
3,5-Bis(3-methylphenoxy)aniline
CID 548631
3,5-Dibenzyloxyaniline hydrochloride
CID 12217316
5-Amino pyrogallol tribenzylether
CID 20479321
1,3-Bis(3-aminophenoxy)-5-trifluoromethylbenzene
CID 18354084
3-[3-[3-Amino-2-fluoro-5-(trifluoromethyl)phenoxy]-4-(trifluoromethyl)phenoxy]-2-fluoro-5-(trifluoromethyl)aniline
CID 18691798
5-[5-[3-Amino-4-fluoro-5-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2-fluoro-3-(trifluoromethyl)aniline
CID 18691799

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzyl-5-fluoro-3,4-dimethoxyphenoxy)aniline?
The IUPAC name of 3-(2-benzyl-5-fluoro-3,4-dimethoxyphenoxy)aniline (CID 143467126) is 3-(2-benzyl-5-fluoro-3,4-dimethoxyphenoxy)aniline.
What is the SMILES notation for 3-(2-benzyl-5-fluoro-3,4-dimethoxyphenoxy)aniline?
The canonical SMILES for 3-(2-benzyl-5-fluoro-3,4-dimethoxyphenoxy)aniline is COc1c(F)cc(Oc2cccc(N)c2)c(Cc2ccccc2)c1OC.
What is the InChIKey of 3-(2-benzyl-5-fluoro-3,4-dimethoxyphenoxy)aniline?
The InChIKey is QNRNCMYTNJITFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3/c1-24-20-17(11-14-7-4-3-5-8-14)19(13-18(22)21(20)25-2)26-16-10-6-9-15(23)12-16/h3-10,12-13H,11,23H2,1-2H3.
What are the key properties of 3-(2-benzyl-5-fluoro-3,4-dimethoxyphenoxy)aniline?
3-(2-benzyl-5-fluoro-3,4-dimethoxyphenoxy)aniline has a molecular weight of 353.39 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzyl-5-fluoro-3,4-dimethoxyphenoxy)aniline is sourced from PubChem (CID 143467126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).