3,4-dimethyl-4a,5,6,7,8,8a-hexahydroquinoline

C11H17N — CID 166858563

IUPAC3,4-dimethyl-4a,5,6,7,8,8a-hexahydroquinoline
SMILESCC1=C(C)C2CCCCC2N=C1
InChIInChI=1S/C11H17N/c1-8-7-12-11-6-4-3-5-10(11)9(8)2/h7,10-11H,3-6H2,1-2H3
InChIKeyXMTJWUZNGCHXOR-UHFFFAOYSA-N
MW163.26 g/mol
LogP2.97
Rot. Bonds

About 3,4-dimethyl-4a,5,6,7,8,8a-hexahydroquinoline

3,4-dimethyl-4a,5,6,7,8,8a-hexahydroquinoline (PubChem CID 166858563) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 3,4-dimethyl-4a,5,6,7,8,8a-hexahydroquinoline.

Molecular Properties

Compound Name3,4-dimethyl-4a,5,6,7,8,8a-hexahydroquinoline
PubChem CID166858563
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name3,4-dimethyl-4a,5,6,7,8,8a-hexahydroquinoline
SMILESCC1=C(C)C2CCCCC2N=C1
InChIInChI=1S/C11H17N/c1-8-7-12-11-6-4-3-5-10(11)9(8)2/h7,10-11H,3-6H2,1-2H3
InChIKeyXMTJWUZNGCHXOR-UHFFFAOYSA-N
XLogP2.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-4a,5,6,7,8,8a-hexahydroquinoline?
The IUPAC name of 3,4-dimethyl-4a,5,6,7,8,8a-hexahydroquinoline (CID 166858563) is 3,4-dimethyl-4a,5,6,7,8,8a-hexahydroquinoline.
What is the SMILES notation for 3,4-dimethyl-4a,5,6,7,8,8a-hexahydroquinoline?
The canonical SMILES for 3,4-dimethyl-4a,5,6,7,8,8a-hexahydroquinoline is CC1=C(C)C2CCCCC2N=C1.
What is the InChIKey of 3,4-dimethyl-4a,5,6,7,8,8a-hexahydroquinoline?
The InChIKey is XMTJWUZNGCHXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-8-7-12-11-6-4-3-5-10(11)9(8)2/h7,10-11H,3-6H2,1-2H3.
What are the key properties of 3,4-dimethyl-4a,5,6,7,8,8a-hexahydroquinoline?
3,4-dimethyl-4a,5,6,7,8,8a-hexahydroquinoline has a molecular weight of 163.26 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-4a,5,6,7,8,8a-hexahydroquinoline is sourced from PubChem (CID 166858563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).