1-(2-azidopropan-2-yl)-4-ethyl-2-methylbenzene

C12H17N3 — CID 122549958

IUPAC1-(2-azidopropan-2-yl)-4-ethyl-2-methylbenzene
SMILESCCc1ccc(C(C)(C)N=[N+]=[N-])c(C)c1
InChIInChI=1S/C12H17N3/c1-5-10-6-7-11(9(2)8-10)12(3,4)14-15-13/h6-8H,5H2,1-4H3
InChIKeyZRZZDYFLLIMHGC-UHFFFAOYSA-N
MW203.29 g/mol
LogP4.10
Rot. Bonds3

About 1-(2-azidopropan-2-yl)-4-ethyl-2-methylbenzene

1-(2-azidopropan-2-yl)-4-ethyl-2-methylbenzene (PubChem CID 122549958) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 1-(2-azidopropan-2-yl)-4-ethyl-2-methylbenzene.

Molecular Properties

Compound Name1-(2-azidopropan-2-yl)-4-ethyl-2-methylbenzene
PubChem CID122549958
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name1-(2-azidopropan-2-yl)-4-ethyl-2-methylbenzene
SMILESCCc1ccc(C(C)(C)N=[N+]=[N-])c(C)c1
InChIInChI=1S/C12H17N3/c1-5-10-6-7-11(9(2)8-10)12(3,4)14-15-13/h6-8H,5H2,1-4H3
InChIKeyZRZZDYFLLIMHGC-UHFFFAOYSA-N
XLogP4.10
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-(2-azidopropan-2-yl)-4-ethyl-2-methylbenzene?
The IUPAC name of 1-(2-azidopropan-2-yl)-4-ethyl-2-methylbenzene (CID 122549958) is 1-(2-azidopropan-2-yl)-4-ethyl-2-methylbenzene.
What is the SMILES notation for 1-(2-azidopropan-2-yl)-4-ethyl-2-methylbenzene?
The canonical SMILES for 1-(2-azidopropan-2-yl)-4-ethyl-2-methylbenzene is CCc1ccc(C(C)(C)N=[N+]=[N-])c(C)c1.
What is the InChIKey of 1-(2-azidopropan-2-yl)-4-ethyl-2-methylbenzene?
The InChIKey is ZRZZDYFLLIMHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-5-10-6-7-11(9(2)8-10)12(3,4)14-15-13/h6-8H,5H2,1-4H3.
What are the key properties of 1-(2-azidopropan-2-yl)-4-ethyl-2-methylbenzene?
1-(2-azidopropan-2-yl)-4-ethyl-2-methylbenzene has a molecular weight of 203.29 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidopropan-2-yl)-4-ethyl-2-methylbenzene is sourced from PubChem (CID 122549958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).