4,5-dimethoxy-2-(3,4,5-trimethoxyphenyl)aniline

C17H21NO5 — CID 89207272

IUPAC4,5-dimethoxy-2-(3,4,5-trimethoxyphenyl)aniline
SMILESCOc1cc(N)c(-c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C17H21NO5/c1-19-13-8-11(12(18)9-14(13)20-2)10-6-15(21-3)17(23-5)16(7-10)22-4/h6-9H,18H2,1-5H3
InChIKeyXLVNJVLSIMJWFH-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.98
Rot. Bonds6

About 4,5-dimethoxy-2-(3,4,5-trimethoxyphenyl)aniline

4,5-dimethoxy-2-(3,4,5-trimethoxyphenyl)aniline (PubChem CID 89207272) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4,5-dimethoxy-2-(3,4,5-trimethoxyphenyl)aniline.

Molecular Properties

Compound Name4,5-dimethoxy-2-(3,4,5-trimethoxyphenyl)aniline
PubChem CID89207272
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name4,5-dimethoxy-2-(3,4,5-trimethoxyphenyl)aniline
SMILESCOc1cc(N)c(-c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C17H21NO5/c1-19-13-8-11(12(18)9-14(13)20-2)10-6-15(21-3)17(23-5)16(7-10)22-4/h6-9H,18H2,1-5H3
InChIKeyXLVNJVLSIMJWFH-UHFFFAOYSA-N
XLogP2.98
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-(3,4,5-trimethoxyphenyl)aniline?
The IUPAC name of 4,5-dimethoxy-2-(3,4,5-trimethoxyphenyl)aniline (CID 89207272) is 4,5-dimethoxy-2-(3,4,5-trimethoxyphenyl)aniline.
What is the SMILES notation for 4,5-dimethoxy-2-(3,4,5-trimethoxyphenyl)aniline?
The canonical SMILES for 4,5-dimethoxy-2-(3,4,5-trimethoxyphenyl)aniline is COc1cc(N)c(-c2cc(OC)c(OC)c(OC)c2)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-(3,4,5-trimethoxyphenyl)aniline?
The InChIKey is XLVNJVLSIMJWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-19-13-8-11(12(18)9-14(13)20-2)10-6-15(21-3)17(23-5)16(7-10)22-4/h6-9H,18H2,1-5H3.
What are the key properties of 4,5-dimethoxy-2-(3,4,5-trimethoxyphenyl)aniline?
4,5-dimethoxy-2-(3,4,5-trimethoxyphenyl)aniline has a molecular weight of 319.36 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-(3,4,5-trimethoxyphenyl)aniline is sourced from PubChem (CID 89207272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).