6-fluoro-2-methoxy-3-[2-(3,4,5-trimethoxyphenyl)ethyl]aniline

C18H22FNO4 — CID 169091117

IUPAC6-fluoro-2-methoxy-3-[2-(3,4,5-trimethoxyphenyl)ethyl]aniline
SMILESCOc1cc(CCc2ccc(F)c(N)c2OC)cc(OC)c1OC
InChIInChI=1S/C18H22FNO4/c1-21-14-9-11(10-15(22-2)18(14)24-4)5-6-12-7-8-13(19)16(20)17(12)23-3/h7-10H,5-6,20H2,1-4H3
InChIKeyQMMSELYJSZVLNU-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.23
Rot. Bonds7

About 6-fluoro-2-methoxy-3-[2-(3,4,5-trimethoxyphenyl)ethyl]aniline

6-fluoro-2-methoxy-3-[2-(3,4,5-trimethoxyphenyl)ethyl]aniline (PubChem CID 169091117) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is 6-fluoro-2-methoxy-3-[2-(3,4,5-trimethoxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name6-fluoro-2-methoxy-3-[2-(3,4,5-trimethoxyphenyl)ethyl]aniline
PubChem CID169091117
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Name6-fluoro-2-methoxy-3-[2-(3,4,5-trimethoxyphenyl)ethyl]aniline
SMILESCOc1cc(CCc2ccc(F)c(N)c2OC)cc(OC)c1OC
InChIInChI=1S/C18H22FNO4/c1-21-14-9-11(10-15(22-2)18(14)24-4)5-6-12-7-8-13(19)16(20)17(12)23-3/h7-10H,5-6,20H2,1-4H3
InChIKeyQMMSELYJSZVLNU-UHFFFAOYSA-N
XLogP3.23
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(Z)-2-(3-amino-4-methoxyphenyl)ethenyl]-2,3,4-trimethoxyaniline
CID 16090839
(E)-4-(3,4,5-Trimethoxystyryl)aniline
CID 15696376
2,4-dimethoxy-6-[(Z)-2-(4-methoxyphenyl)ethenyl]aniline
CID 16090836
AC-7739 free base
CID 9796936
2-Methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalen-1-amine
CID 9884409
2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-amine
CID 69669073
2,3,4-trimethoxy-6-[(Z)-2-(4-methoxyphenyl)ethenyl]aniline
CID 16090835
2',3'-Diamino-3,4,4',5-tetramethoxy-(Z)-stilbene
CID 24854276
4-(3,4,5-Trimethoxyphenethyl)aniline
CID 364705
2-(Difluoromethoxy)-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 145951825
5-[2,2-Difluoro-1-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyaniline
CID 145959615
3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diamine;dihydrochloride
CID 24854280

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methoxy-3-[2-(3,4,5-trimethoxyphenyl)ethyl]aniline?
The IUPAC name of 6-fluoro-2-methoxy-3-[2-(3,4,5-trimethoxyphenyl)ethyl]aniline (CID 169091117) is 6-fluoro-2-methoxy-3-[2-(3,4,5-trimethoxyphenyl)ethyl]aniline.
What is the SMILES notation for 6-fluoro-2-methoxy-3-[2-(3,4,5-trimethoxyphenyl)ethyl]aniline?
The canonical SMILES for 6-fluoro-2-methoxy-3-[2-(3,4,5-trimethoxyphenyl)ethyl]aniline is COc1cc(CCc2ccc(F)c(N)c2OC)cc(OC)c1OC.
What is the InChIKey of 6-fluoro-2-methoxy-3-[2-(3,4,5-trimethoxyphenyl)ethyl]aniline?
The InChIKey is QMMSELYJSZVLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO4/c1-21-14-9-11(10-15(22-2)18(14)24-4)5-6-12-7-8-13(19)16(20)17(12)23-3/h7-10H,5-6,20H2,1-4H3.
What are the key properties of 6-fluoro-2-methoxy-3-[2-(3,4,5-trimethoxyphenyl)ethyl]aniline?
6-fluoro-2-methoxy-3-[2-(3,4,5-trimethoxyphenyl)ethyl]aniline has a molecular weight of 335.38 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methoxy-3-[2-(3,4,5-trimethoxyphenyl)ethyl]aniline is sourced from PubChem (CID 169091117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).