4-[2-[4-[2-(4-aminophenyl)ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]aniline

C26H24N2O4 — CID 102364954

IUPAC4-[2-[4-[2-(4-aminophenyl)ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]aniline
SMILESCOc1c(C#Cc2ccc(N)cc2)c(OC)c(OC)c(C#Cc2ccc(N)cc2)c1OC
InChIInChI=1S/C26H24N2O4/c1-29-23-21(15-9-17-5-11-19(27)12-6-17)25(31-3)26(32-4)22(24(23)30-2)16-10-18-7-13-20(28)14-8-18/h5-8,11-14H,27-28H2,1-4H3
InChIKeyWOECMVZUPXOIAA-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.68
Rot. Bonds4

About 4-[2-[4-[2-(4-aminophenyl)ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]aniline

4-[2-[4-[2-(4-aminophenyl)ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]aniline (PubChem CID 102364954) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-[2-[4-[2-(4-aminophenyl)ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]aniline.

Molecular Properties

Compound Name4-[2-[4-[2-(4-aminophenyl)ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]aniline
PubChem CID102364954
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name4-[2-[4-[2-(4-aminophenyl)ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]aniline
SMILESCOc1c(C#Cc2ccc(N)cc2)c(OC)c(OC)c(C#Cc2ccc(N)cc2)c1OC
InChIInChI=1S/C26H24N2O4/c1-29-23-21(15-9-17-5-11-19(27)12-6-17)25(31-3)26(32-4)22(24(23)30-2)16-10-18-7-13-20(28)14-8-18/h5-8,11-14H,27-28H2,1-4H3
InChIKeyWOECMVZUPXOIAA-UHFFFAOYSA-N
XLogP3.68
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-trimethoxy-2,4,6-tris[2-(4-methylphenyl)ethynyl]benzene
CID 101355911
4-[2-(4-chlorophenyl)ethynyl]aniline
CID 10609365
6-[2-(4-aminophenyl)ethynyl]-2,3-dimethoxyxanthen-9-one
CID 24747933
1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone
CID 11470363
4-(3-methylbut-1-ynyl)aniline
CID 20771929
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339
1,2,3-trimethoxy-5-[2-(4-propan-2-ylphenyl)ethynyl]benzene
CID 10495165
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889
4-(4-aminophenyl)-2,3,5,6-tetramethoxyaniline
CID 87574651
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
sodium 4-ethynylaniline
CID 11400815
4-methoxyaniline;hydrobromide
CID 518270

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(4-aminophenyl)ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]aniline?
The IUPAC name of 4-[2-[4-[2-(4-aminophenyl)ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]aniline (CID 102364954) is 4-[2-[4-[2-(4-aminophenyl)ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]aniline.
What is the SMILES notation for 4-[2-[4-[2-(4-aminophenyl)ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]aniline?
The canonical SMILES for 4-[2-[4-[2-(4-aminophenyl)ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]aniline is COc1c(C#Cc2ccc(N)cc2)c(OC)c(OC)c(C#Cc2ccc(N)cc2)c1OC.
What is the InChIKey of 4-[2-[4-[2-(4-aminophenyl)ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]aniline?
The InChIKey is WOECMVZUPXOIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-29-23-21(15-9-17-5-11-19(27)12-6-17)25(31-3)26(32-4)22(24(23)30-2)16-10-18-7-13-20(28)14-8-18/h5-8,11-14H,27-28H2,1-4H3.
What are the key properties of 4-[2-[4-[2-(4-aminophenyl)ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]aniline?
4-[2-[4-[2-(4-aminophenyl)ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]aniline has a molecular weight of 428.49 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(4-aminophenyl)ethynyl]-2,3,5,6-tetramethoxyphenyl]ethynyl]aniline is sourced from PubChem (CID 102364954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).