tert-butyl-[[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]diazene

C17H22N2 — CID 91138721

IUPACtert-butyl-[[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]diazene
SMILESCC1=C(c2ccccc2C/N=N/C(C)(C)C)CC=C1
InChIInChI=1S/C17H22N2/c1-13-8-7-11-15(13)16-10-6-5-9-14(16)12-18-19-17(2,3)4/h5-10H,11-12H2,1-4H3/b19-18+
InChIKeyXEVUBQVPUWOVKU-VHEBQXMUSA-N
MW254.38 g/mol
LogP5.17
Rot. Bonds3

About tert-butyl-[[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]diazene

tert-butyl-[[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]diazene (PubChem CID 91138721) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is tert-butyl-[[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]diazene.

Molecular Properties

Compound Nametert-butyl-[[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]diazene
PubChem CID91138721
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Nametert-butyl-[[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]diazene
SMILESCC1=C(c2ccccc2C/N=N/C(C)(C)C)CC=C1
InChIInChI=1S/C17H22N2/c1-13-8-7-11-15(13)16-10-6-5-9-14(16)12-18-19-17(2,3)4/h5-10H,11-12H2,1-4H3/b19-18+
InChIKeyXEVUBQVPUWOVKU-VHEBQXMUSA-N
XLogP5.17
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.38
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride
CID 87500910
2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium
CID 87586683
2-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]propan-2-yl-phenylazanide;titanium(3+);dichloride
CID 87500616
N-methoxy-1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methanimine
CID 173092310
1,4-bis(2-methylcyclopenta-1,3-dien-1-yl)benzene
CID 173322239
N-(6-ethylidenecyclohexa-2,4-dien-1-yl)-2-(2-methylcyclopenta-1,3-dien-1-yl)aniline
CID 175242222
N-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]aniline
CID 23016289
butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dichloride
CID 23014951
1-[2-(2-methylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]ethanol
CID 68548317
1-(2-methylcyclopenta-1,3-dien-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride
CID 87394466
1-ethyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;phenylazanide;titanium(2+);dihydrochloride
CID 87500505
butyl-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]azanide;titanium(3+);dichloride
CID 87501343

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]diazene?
The IUPAC name of tert-butyl-[[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]diazene (CID 91138721) is tert-butyl-[[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]diazene.
What is the SMILES notation for tert-butyl-[[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]diazene?
The canonical SMILES for tert-butyl-[[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]diazene is CC1=C(c2ccccc2C/N=N/C(C)(C)C)CC=C1.
What is the InChIKey of tert-butyl-[[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]diazene?
The InChIKey is XEVUBQVPUWOVKU-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H22N2/c1-13-8-7-11-15(13)16-10-6-5-9-14(16)12-18-19-17(2,3)4/h5-10H,11-12H2,1-4H3/b19-18+.
What are the key properties of tert-butyl-[[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]diazene?
tert-butyl-[[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]diazene has a molecular weight of 254.38 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]methyl]diazene is sourced from PubChem (CID 91138721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).