N-methyl-4-[8-[4-(methylamino)phenyl]octa-1,3,5,7-tetraynyl]aniline

C22H16N2 — CID 122214138

IUPACN-methyl-4-[8-[4-(methylamino)phenyl]octa-1,3,5,7-tetraynyl]aniline
SMILESCNc1ccc(C#CC#CC#CC#Cc2ccc(NC)cc2)cc1
InChIInChI=1S/C22H16N2/c1-23-21-15-11-19(12-16-21)9-7-5-3-4-6-8-10-20-13-17-22(24-2)18-14-20/h11-18,23-24H,1-2H3
InChIKeyWFFHSFWOGUMQGD-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.18
Rot. Bonds2

About N-methyl-4-[8-[4-(methylamino)phenyl]octa-1,3,5,7-tetraynyl]aniline

N-methyl-4-[8-[4-(methylamino)phenyl]octa-1,3,5,7-tetraynyl]aniline (PubChem CID 122214138) has the molecular formula C22H16N2 and a molecular weight of 308.38 g/mol. Its IUPAC name is N-methyl-4-[8-[4-(methylamino)phenyl]octa-1,3,5,7-tetraynyl]aniline.

Molecular Properties

Compound NameN-methyl-4-[8-[4-(methylamino)phenyl]octa-1,3,5,7-tetraynyl]aniline
PubChem CID122214138
Molecular FormulaC22H16N2
Molecular Weight308.38 g/mol
Exact Mass308.13
IUPAC NameN-methyl-4-[8-[4-(methylamino)phenyl]octa-1,3,5,7-tetraynyl]aniline
SMILESCNc1ccc(C#CC#CC#CC#Cc2ccc(NC)cc2)cc1
InChIInChI=1S/C22H16N2/c1-23-21-15-11-19(12-16-21)9-7-5-3-4-6-8-10-20-13-17-22(24-2)18-14-20/h11-18,23-24H,1-2H3
InChIKeyWFFHSFWOGUMQGD-UHFFFAOYSA-N
XLogP3.18
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[8-[4-(methylamino)phenyl]octa-1,3,5,7-tetraynyl]aniline?
The IUPAC name of N-methyl-4-[8-[4-(methylamino)phenyl]octa-1,3,5,7-tetraynyl]aniline (CID 122214138) is N-methyl-4-[8-[4-(methylamino)phenyl]octa-1,3,5,7-tetraynyl]aniline.
What is the SMILES notation for N-methyl-4-[8-[4-(methylamino)phenyl]octa-1,3,5,7-tetraynyl]aniline?
The canonical SMILES for N-methyl-4-[8-[4-(methylamino)phenyl]octa-1,3,5,7-tetraynyl]aniline is CNc1ccc(C#CC#CC#CC#Cc2ccc(NC)cc2)cc1.
What is the InChIKey of N-methyl-4-[8-[4-(methylamino)phenyl]octa-1,3,5,7-tetraynyl]aniline?
The InChIKey is WFFHSFWOGUMQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2/c1-23-21-15-11-19(12-16-21)9-7-5-3-4-6-8-10-20-13-17-22(24-2)18-14-20/h11-18,23-24H,1-2H3.
What are the key properties of N-methyl-4-[8-[4-(methylamino)phenyl]octa-1,3,5,7-tetraynyl]aniline?
N-methyl-4-[8-[4-(methylamino)phenyl]octa-1,3,5,7-tetraynyl]aniline has a molecular weight of 308.38 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[8-[4-(methylamino)phenyl]octa-1,3,5,7-tetraynyl]aniline is sourced from PubChem (CID 122214138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).