1-(3-diazopropyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylbenzene

C26H38N2 — CID 54209293

IUPAC1-(3-diazopropyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylbenzene
SMILESCC(C)CCc1ccc(C(C)C)cc1.CC(C)c1ccc(CCC=[N+]=[N-])cc1
InChIInChI=1S/C14H22.C12H16N2/c1-11(2)5-6-13-7-9-14(10-8-13)12(3)4;1-10(2)12-7-5-11(6-8-12)4-3-9-14-13/h7-12H,5-6H2,1-4H3;5-10H,3-4H2,1-2H3
InChIKeyPUUUNLQKIMVUKT-UHFFFAOYSA-N
MW378.60 g/mol
LogP7.44
Rot. Bonds8

About 1-(3-diazopropyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylbenzene

1-(3-diazopropyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylbenzene (PubChem CID 54209293) has the molecular formula C26H38N2 and a molecular weight of 378.60 g/mol. Its IUPAC name is 1-(3-diazopropyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(3-diazopropyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylbenzene
PubChem CID54209293
Molecular FormulaC26H38N2
Molecular Weight378.60 g/mol
Exact Mass378.30
IUPAC Name1-(3-diazopropyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylbenzene
SMILESCC(C)CCc1ccc(C(C)C)cc1.CC(C)c1ccc(CCC=[N+]=[N-])cc1
InChIInChI=1S/C14H22.C12H16N2/c1-11(2)5-6-13-7-9-14(10-8-13)12(3)4;1-10(2)12-7-5-11(6-8-12)4-3-9-14-13/h7-12H,5-6H2,1-4H3;5-10H,3-4H2,1-2H3
InChIKeyPUUUNLQKIMVUKT-UHFFFAOYSA-N
XLogP7.44
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-diazopropyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylbenzene?
The IUPAC name of 1-(3-diazopropyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylbenzene (CID 54209293) is 1-(3-diazopropyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylbenzene.
What is the SMILES notation for 1-(3-diazopropyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylbenzene?
The canonical SMILES for 1-(3-diazopropyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylbenzene is CC(C)CCc1ccc(C(C)C)cc1.CC(C)c1ccc(CCC=[N+]=[N-])cc1.
What is the InChIKey of 1-(3-diazopropyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylbenzene?
The InChIKey is PUUUNLQKIMVUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.C12H16N2/c1-11(2)5-6-13-7-9-14(10-8-13)12(3)4;1-10(2)12-7-5-11(6-8-12)4-3-9-14-13/h7-12H,5-6H2,1-4H3;5-10H,3-4H2,1-2H3.
What are the key properties of 1-(3-diazopropyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylbenzene?
1-(3-diazopropyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylbenzene has a molecular weight of 378.60 g/mol, XLogP of 7.44, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-diazopropyl)-4-propan-2-ylbenzene;1-(3-methylbutyl)-4-propan-2-ylbenzene is sourced from PubChem (CID 54209293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).