2-tert-butyl-5-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene

C13H19N — CID 134415244

IUPAC2-tert-butyl-5-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene
SMILESCC(C)C1=CC=C(C(C)(C)C)N=C=C1
InChIInChI=1S/C13H19N/c1-10(2)11-6-7-12(13(3,4)5)14-9-8-11/h6-8,10H,1-5H3
InChIKeyGPTUVUIRCAVJBO-UHFFFAOYSA-N
MW189.30 g/mol
LogP3.74
Rot. Bonds1

About 2-tert-butyl-5-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene

2-tert-butyl-5-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene (PubChem CID 134415244) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 2-tert-butyl-5-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene.

Molecular Properties

Compound Name2-tert-butyl-5-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene
PubChem CID134415244
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name2-tert-butyl-5-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene
SMILESCC(C)C1=CC=C(C(C)(C)C)N=C=C1
InChIInChI=1S/C13H19N/c1-10(2)11-6-7-12(13(3,4)5)14-9-8-11/h6-8,10H,1-5H3
InChIKeyGPTUVUIRCAVJBO-UHFFFAOYSA-N
XLogP3.74
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene?
The IUPAC name of 2-tert-butyl-5-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene (CID 134415244) is 2-tert-butyl-5-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene.
What is the SMILES notation for 2-tert-butyl-5-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene?
The canonical SMILES for 2-tert-butyl-5-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene is CC(C)C1=CC=C(C(C)(C)C)N=C=C1.
What is the InChIKey of 2-tert-butyl-5-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene?
The InChIKey is GPTUVUIRCAVJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c1-10(2)11-6-7-12(13(3,4)5)14-9-8-11/h6-8,10H,1-5H3.
What are the key properties of 2-tert-butyl-5-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene?
2-tert-butyl-5-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene has a molecular weight of 189.30 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-propan-2-yl-1-azacyclohepta-2,4,6,7-tetraene is sourced from PubChem (CID 134415244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).