2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine

C9H17N3 — CID 137437974

IUPAC2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine
SMILESCC(C)C1=NC2NCCCC2N1
InChIInChI=1S/C9H17N3/c1-6(2)8-11-7-4-3-5-10-9(7)12-8/h6-7,9-10H,3-5H2,1-2H3,(H,11,12)
InChIKeyAOQCIWLBWGTWEH-UHFFFAOYSA-N
MW167.26 g/mol
LogP0.72
Rot. Bonds1

About 2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine

2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine (PubChem CID 137437974) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine
PubChem CID137437974
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine
SMILESCC(C)C1=NC2NCCCC2N1
InChIInChI=1S/C9H17N3/c1-6(2)8-11-7-4-3-5-10-9(7)12-8/h6-7,9-10H,3-5H2,1-2H3,(H,11,12)
InChIKeyAOQCIWLBWGTWEH-UHFFFAOYSA-N
XLogP0.72
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine (CID 137437974) is 2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine is CC(C)C1=NC2NCCCC2N1.
What is the InChIKey of 2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine?
The InChIKey is AOQCIWLBWGTWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-6(2)8-11-7-4-3-5-10-9(7)12-8/h6-7,9-10H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine?
2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine has a molecular weight of 167.26 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 137437974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).