4-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C12H23N — CID 154980100

IUPAC4-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCCC1CN(C)CC2CCCCC12
InChIInChI=1S/C12H23N/c1-3-10-8-13(2)9-11-6-4-5-7-12(10)11/h10-12H,3-9H2,1-2H3
InChIKeyLSILQNUORNOAFI-UHFFFAOYSA-N
MW181.32 g/mol
LogP2.76
Rot. Bonds1

About 4-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

4-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 154980100) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 4-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name4-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID154980100
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name4-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCCC1CN(C)CC2CCCCC12
InChIInChI=1S/C12H23N/c1-3-10-8-13(2)9-11-6-4-5-7-12(10)11/h10-12H,3-9H2,1-2H3
InChIKeyLSILQNUORNOAFI-UHFFFAOYSA-N
XLogP2.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 4-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 154980100) is 4-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 4-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 4-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is CCC1CN(C)CC2CCCCC12.
What is the InChIKey of 4-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is LSILQNUORNOAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-3-10-8-13(2)9-11-6-4-5-7-12(10)11/h10-12H,3-9H2,1-2H3.
What are the key properties of 4-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
4-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 181.32 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 154980100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).