4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]-N-ethyl-N-ethynyl-3-methylaniline

C27H29N5 — CID 88577819

IUPAC4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]-N-ethyl-N-ethynyl-3-methylaniline
SMILESC#CN(CC)c1ccc(/N=N/c2ccc(/N=N/c3ccc(CCCC)cc3)cc2)c(C)c1
InChIInChI=1S/C27H29N5/c1-5-8-9-22-10-12-23(13-11-22)28-29-24-14-16-25(17-15-24)30-31-27-19-18-26(20-21(27)4)32(6-2)7-3/h2,10-20H,5,7-9H2,1,3-4H3/b29-28+,31-30+
InChIKeyGMDPJVGDDAEZQL-DUJDKOHPSA-N
MW423.56 g/mol
LogP8.59
Rot. Bonds9

About 4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]-N-ethyl-N-ethynyl-3-methylaniline

4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]-N-ethyl-N-ethynyl-3-methylaniline (PubChem CID 88577819) has the molecular formula C27H29N5 and a molecular weight of 423.56 g/mol. Its IUPAC name is 4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]-N-ethyl-N-ethynyl-3-methylaniline.

Molecular Properties

Compound Name4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]-N-ethyl-N-ethynyl-3-methylaniline
PubChem CID88577819
Molecular FormulaC27H29N5
Molecular Weight423.56 g/mol
Exact Mass423.24
IUPAC Name4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]-N-ethyl-N-ethynyl-3-methylaniline
SMILESC#CN(CC)c1ccc(/N=N/c2ccc(/N=N/c3ccc(CCCC)cc3)cc2)c(C)c1
InChIInChI=1S/C27H29N5/c1-5-8-9-22-10-12-23(13-11-22)28-29-24-14-16-25(17-15-24)30-31-27-19-18-26(20-21(27)4)32(6-2)7-3/h2,10-20H,5,7-9H2,1,3-4H3/b29-28+,31-30+
InChIKeyGMDPJVGDDAEZQL-DUJDKOHPSA-N
XLogP8.59
TPSA52.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-N,N-diethylaniline;4-[[4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]-N,N-diethylaniline
CID 161300188
4-[[4-[(4-butylphenyl)diazenyl]-2-methylphenyl]diazenyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 135976122
bis[4-[(4-butylphenyl)diazenyl]-3,5-dimethylphenyl]diazene
CID 100995300
4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]-N,N-diethyl-3-methylaniline;[4-[4-[[4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenyl]piperazin-1-yl]-(4-pentylcyclohexyl)methanone;N,N-diethyl-3-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]aniline
CID 158089684
bis(4-decylphenyl)diazene
CID 71359462
4-[(4-butylphenyl)diazenyl]-N-methylaniline
CID 129106039
4-[[2-[(4-butylphenyl)diazenyl]pyrimidin-5-yl]diazenyl]-N,N-diethylaniline
CID 126491935
4-[(4-dodecylphenyl)diazenyl]aniline
CID 142720328
4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-(4-propylphenyl)benzene-1,4-diamine
CID 163431487
4-butyl-N-(4-butylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline
CID 58789445
(4-butylphenyl)-(2-chloro-4-octoxyphenyl)diazene
CID 2753424
N,N-dibutyl-4-[(4-ethynylphenyl)diazenyl]aniline
CID 101460836

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]-N-ethyl-N-ethynyl-3-methylaniline?
The IUPAC name of 4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]-N-ethyl-N-ethynyl-3-methylaniline (CID 88577819) is 4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]-N-ethyl-N-ethynyl-3-methylaniline.
What is the SMILES notation for 4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]-N-ethyl-N-ethynyl-3-methylaniline?
The canonical SMILES for 4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]-N-ethyl-N-ethynyl-3-methylaniline is C#CN(CC)c1ccc(/N=N/c2ccc(/N=N/c3ccc(CCCC)cc3)cc2)c(C)c1.
What is the InChIKey of 4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]-N-ethyl-N-ethynyl-3-methylaniline?
The InChIKey is GMDPJVGDDAEZQL-DUJDKOHPSA-N. The full InChI is InChI=1S/C27H29N5/c1-5-8-9-22-10-12-23(13-11-22)28-29-24-14-16-25(17-15-24)30-31-27-19-18-26(20-21(27)4)32(6-2)7-3/h2,10-20H,5,7-9H2,1,3-4H3/b29-28+,31-30+.
What are the key properties of 4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]-N-ethyl-N-ethynyl-3-methylaniline?
4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]-N-ethyl-N-ethynyl-3-methylaniline has a molecular weight of 423.56 g/mol, XLogP of 8.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]-N-ethyl-N-ethynyl-3-methylaniline is sourced from PubChem (CID 88577819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).