2-propan-2-yl-1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine

C10H17N3 — CID 83864765

IUPAC2-propan-2-yl-1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine
SMILESCC(C)c1nc2c([nH]1)CCNCC2
InChIInChI=1S/C10H17N3/c1-7(2)10-12-8-3-5-11-6-4-9(8)13-10/h7,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyOINYGIMGGUJCFU-UHFFFAOYSA-N
MW179.27 g/mol
LogP1.22
Rot. Bonds1

About 2-propan-2-yl-1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine

2-propan-2-yl-1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine (PubChem CID 83864765) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is 2-propan-2-yl-1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine.

Molecular Properties

Compound Name2-propan-2-yl-1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine
PubChem CID83864765
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name2-propan-2-yl-1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine
SMILESCC(C)c1nc2c([nH]1)CCNCC2
InChIInChI=1S/C10H17N3/c1-7(2)10-12-8-3-5-11-6-4-9(8)13-10/h7,11H,3-6H2,1-2H3,(H,12,13)
InChIKeyOINYGIMGGUJCFU-UHFFFAOYSA-N
XLogP1.22
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine?
The IUPAC name of 2-propan-2-yl-1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine (CID 83864765) is 2-propan-2-yl-1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine.
What is the SMILES notation for 2-propan-2-yl-1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine?
The canonical SMILES for 2-propan-2-yl-1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine is CC(C)c1nc2c([nH]1)CCNCC2.
What is the InChIKey of 2-propan-2-yl-1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine?
The InChIKey is OINYGIMGGUJCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3/c1-7(2)10-12-8-3-5-11-6-4-9(8)13-10/h7,11H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 2-propan-2-yl-1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine?
2-propan-2-yl-1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine has a molecular weight of 179.27 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepine is sourced from PubChem (CID 83864765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).