2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline

C12H23N — CID 22628786

IUPAC2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline
SMILESCC1CC(C)(C)NC2CCCCC12
InChIInChI=1S/C12H23N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h9-11,13H,4-8H2,1-3H3
InChIKeyUQWGRGFEKLDWFD-UHFFFAOYSA-N
MW181.32 g/mol
LogP2.95
Rot. Bonds

About 2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline

2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline (PubChem CID 22628786) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline.

Molecular Properties

Compound Name2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline
PubChem CID22628786
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline
SMILESCC1CC(C)(C)NC2CCCCC12
InChIInChI=1S/C12H23N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h9-11,13H,4-8H2,1-3H3
InChIKeyUQWGRGFEKLDWFD-UHFFFAOYSA-N
XLogP2.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline?
The IUPAC name of 2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline (CID 22628786) is 2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline.
What is the SMILES notation for 2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline?
The canonical SMILES for 2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline is CC1CC(C)(C)NC2CCCCC12.
What is the InChIKey of 2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline?
The InChIKey is UQWGRGFEKLDWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h9-11,13H,4-8H2,1-3H3.
What are the key properties of 2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline?
2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline has a molecular weight of 181.32 g/mol, XLogP of 2.95, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline is sourced from PubChem (CID 22628786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).