3-ethyl-4a,8a-dihydroisoquinoline

C11H13N — CID 143140982

IUPAC3-ethyl-4a,8a-dihydroisoquinoline
SMILESCCC1=CC2C=CC=CC2C=N1
InChIInChI=1S/C11H13N/c1-2-11-7-9-5-3-4-6-10(9)8-12-11/h3-10H,2H2,1H3
InChIKeyXNLWIDGTBIRWMA-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.72
Rot. Bonds1

About 3-ethyl-4a,8a-dihydroisoquinoline

3-ethyl-4a,8a-dihydroisoquinoline (PubChem CID 143140982) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 3-ethyl-4a,8a-dihydroisoquinoline.

Molecular Properties

Compound Name3-ethyl-4a,8a-dihydroisoquinoline
PubChem CID143140982
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name3-ethyl-4a,8a-dihydroisoquinoline
SMILESCCC1=CC2C=CC=CC2C=N1
InChIInChI=1S/C11H13N/c1-2-11-7-9-5-3-4-6-10(9)8-12-11/h3-10H,2H2,1H3
InChIKeyXNLWIDGTBIRWMA-UHFFFAOYSA-N
XLogP2.72
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-Propan-2-yl-3,4-dihydropyridine
CID 14979258
4,6-Dimethyl-3,4-dihydropyridine
CID 53738464
11-Azatricyclo[7.2.1.02,7]dodeca-1,3,5,7,10-pentaene
CID 56609890
3-methyl-8H-isoquinolin-8-ide;yttrium
CID 59098037
3-methyl-5H-isoquinolin-5-ide;yttrium
CID 59098050
3,4,6-Trimethyl-3,4-dihydropyridine
CID 59701053
N-methyl-1-(6-methylcyclohexa-2,4-dien-1-yl)methanimine
CID 67966293
7-Methyl-4a,5-dihydroquinazoline
CID 68309690
(4S)-1,4-dimethyl-4,4a-dihydroisoquinoline
CID 68330512
(5R)-5,8-dimethyl-4a,5-dihydroquinoline
CID 68330516
(3S)-3,4,6-trimethyl-3,4-dihydropyridine
CID 68330621
3-Ethenyl-6-ethyl-3,4-dihydropyridine
CID 68343847

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4a,8a-dihydroisoquinoline?
The IUPAC name of 3-ethyl-4a,8a-dihydroisoquinoline (CID 143140982) is 3-ethyl-4a,8a-dihydroisoquinoline.
What is the SMILES notation for 3-ethyl-4a,8a-dihydroisoquinoline?
The canonical SMILES for 3-ethyl-4a,8a-dihydroisoquinoline is CCC1=CC2C=CC=CC2C=N1.
What is the InChIKey of 3-ethyl-4a,8a-dihydroisoquinoline?
The InChIKey is XNLWIDGTBIRWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-2-11-7-9-5-3-4-6-10(9)8-12-11/h3-10H,2H2,1H3.
What are the key properties of 3-ethyl-4a,8a-dihydroisoquinoline?
3-ethyl-4a,8a-dihydroisoquinoline has a molecular weight of 159.23 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4a,8a-dihydroisoquinoline is sourced from PubChem (CID 143140982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).