4-[8-(4-amino-2,6-dimethylphenyl)octa-1,3,5,7-tetraynyl]-3,5-dimethylaniline

C24H20N2 — CID 122214140

IUPAC4-[8-(4-amino-2,6-dimethylphenyl)octa-1,3,5,7-tetraynyl]-3,5-dimethylaniline
SMILESCc1cc(N)cc(C)c1C#CC#CC#CC#Cc1c(C)cc(N)cc1C
InChIInChI=1S/C24H20N2/c1-17-13-21(25)14-18(2)23(17)11-9-7-5-6-8-10-12-24-19(3)15-22(26)16-20(24)4/h13-16H,25-26H2,1-4H3
InChIKeyQDZNWQVOLCYIPT-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.49
Rot. Bonds

About 4-[8-(4-amino-2,6-dimethylphenyl)octa-1,3,5,7-tetraynyl]-3,5-dimethylaniline

4-[8-(4-amino-2,6-dimethylphenyl)octa-1,3,5,7-tetraynyl]-3,5-dimethylaniline (PubChem CID 122214140) has the molecular formula C24H20N2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-[8-(4-amino-2,6-dimethylphenyl)octa-1,3,5,7-tetraynyl]-3,5-dimethylaniline.

Molecular Properties

Compound Name4-[8-(4-amino-2,6-dimethylphenyl)octa-1,3,5,7-tetraynyl]-3,5-dimethylaniline
PubChem CID122214140
Molecular FormulaC24H20N2
Molecular Weight336.44 g/mol
Exact Mass336.16
IUPAC Name4-[8-(4-amino-2,6-dimethylphenyl)octa-1,3,5,7-tetraynyl]-3,5-dimethylaniline
SMILESCc1cc(N)cc(C)c1C#CC#CC#CC#Cc1c(C)cc(N)cc1C
InChIInChI=1S/C24H20N2/c1-17-13-21(25)14-18(2)23(17)11-9-7-5-6-8-10-12-24-19(3)15-22(26)16-20(24)4/h13-16H,25-26H2,1-4H3
InChIKeyQDZNWQVOLCYIPT-UHFFFAOYSA-N
XLogP3.49
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-amino-2,6-dimethylphenyl)octa-1,3,5,7-tetraynyl]-3,5-dimethylaniline?
The IUPAC name of 4-[8-(4-amino-2,6-dimethylphenyl)octa-1,3,5,7-tetraynyl]-3,5-dimethylaniline (CID 122214140) is 4-[8-(4-amino-2,6-dimethylphenyl)octa-1,3,5,7-tetraynyl]-3,5-dimethylaniline.
What is the SMILES notation for 4-[8-(4-amino-2,6-dimethylphenyl)octa-1,3,5,7-tetraynyl]-3,5-dimethylaniline?
The canonical SMILES for 4-[8-(4-amino-2,6-dimethylphenyl)octa-1,3,5,7-tetraynyl]-3,5-dimethylaniline is Cc1cc(N)cc(C)c1C#CC#CC#CC#Cc1c(C)cc(N)cc1C.
What is the InChIKey of 4-[8-(4-amino-2,6-dimethylphenyl)octa-1,3,5,7-tetraynyl]-3,5-dimethylaniline?
The InChIKey is QDZNWQVOLCYIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2/c1-17-13-21(25)14-18(2)23(17)11-9-7-5-6-8-10-12-24-19(3)15-22(26)16-20(24)4/h13-16H,25-26H2,1-4H3.
What are the key properties of 4-[8-(4-amino-2,6-dimethylphenyl)octa-1,3,5,7-tetraynyl]-3,5-dimethylaniline?
4-[8-(4-amino-2,6-dimethylphenyl)octa-1,3,5,7-tetraynyl]-3,5-dimethylaniline has a molecular weight of 336.44 g/mol, XLogP of 3.49, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-amino-2,6-dimethylphenyl)octa-1,3,5,7-tetraynyl]-3,5-dimethylaniline is sourced from PubChem (CID 122214140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).