4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline

C38H60N2 — CID 102578786

IUPAC4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
SMILESCCCCCCN(CCCCCC)c1ccc(C#Cc2ccc(N(CCCCCC)CCCCCC)cc2)cc1
InChIInChI=1S/C38H60N2/c1-5-9-13-17-31-39(32-18-14-10-6-2)37-27-23-35(24-28-37)21-22-36-25-29-38(30-26-36)40(33-19-15-11-7-3)34-20-16-12-8-4/h23-30H,5-20,31-34H2,1-4H3
InChIKeyDJODIFHIQUUKBQ-UHFFFAOYSA-N
MW544.91 g/mol
LogP11.02
Rot. Bonds22

About 4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline

4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline (PubChem CID 102578786) has the molecular formula C38H60N2 and a molecular weight of 544.91 g/mol. Its IUPAC name is 4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline.

Molecular Properties

Compound Name4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
PubChem CID102578786
Molecular FormulaC38H60N2
Molecular Weight544.91 g/mol
Exact Mass544.48
IUPAC Name4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
SMILESCCCCCCN(CCCCCC)c1ccc(C#Cc2ccc(N(CCCCCC)CCCCCC)cc2)cc1
InChIInChI=1S/C38H60N2/c1-5-9-13-17-31-39(32-18-14-10-6-2)37-27-23-35(24-28-37)21-22-36-25-29-38(30-26-36)40(33-19-15-11-7-3)34-20-16-12-8-4/h23-30H,5-20,31-34H2,1-4H3
InChIKeyDJODIFHIQUUKBQ-UHFFFAOYSA-N
XLogP11.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.91
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
N,N-dihexyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]aniline
CID 102578784
4-[2-(1-ethylpyridin-1-ium-4-yl)ethynyl]-N,N-di(tetradecyl)aniline
CID 88596578
N,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline
CID 102324505
4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline
CID 87442215
N,N-diheptyl-4-methylaniline
CID 20558578
4-[nonyl(pentyl)amino]phenol
CID 174874757
4-fluoro-N,N-dioctylaniline
CID 91747748
4-N-heptyl-4-N-hexylbenzene-1,4-diamine
CID 143490838
N,N-di(nonyl)aniline
CID 22637953
N-heptyl-N-pentylaniline
CID 154378615
ethane;4-methyl-N,N-dipentylaniline
CID 144729542

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline?
The IUPAC name of 4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline (CID 102578786) is 4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline.
What is the SMILES notation for 4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline?
The canonical SMILES for 4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline is CCCCCCN(CCCCCC)c1ccc(C#Cc2ccc(N(CCCCCC)CCCCCC)cc2)cc1.
What is the InChIKey of 4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline?
The InChIKey is DJODIFHIQUUKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60N2/c1-5-9-13-17-31-39(32-18-14-10-6-2)37-27-23-35(24-28-37)21-22-36-25-29-38(30-26-36)40(33-19-15-11-7-3)34-20-16-12-8-4/h23-30H,5-20,31-34H2,1-4H3.
What are the key properties of 4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline?
4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline has a molecular weight of 544.91 g/mol, XLogP of 11.02, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline is sourced from PubChem (CID 102578786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).