3,4-diethylisoquinoline

C13H15N — CID 34177997

IUPAC3,4-diethylisoquinoline
SMILESCCc1ncc2ccccc2c1CC
InChIInChI=1S/C13H15N/c1-3-11-12-8-6-5-7-10(12)9-14-13(11)4-2/h5-9H,3-4H2,1-2H3
InChIKeyCVADSWZBULGWCN-UHFFFAOYSA-N
MW185.27 g/mol
LogP3.36
Rot. Bonds2

About 3,4-diethylisoquinoline

3,4-diethylisoquinoline (PubChem CID 34177997) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is 3,4-diethylisoquinoline.

Molecular Properties

Compound Name3,4-diethylisoquinoline
PubChem CID34177997
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name3,4-diethylisoquinoline
SMILESCCc1ncc2ccccc2c1CC
InChIInChI=1S/C13H15N/c1-3-11-12-8-6-5-7-10(12)9-14-13(11)4-2/h5-9H,3-4H2,1-2H3
InChIKeyCVADSWZBULGWCN-UHFFFAOYSA-N
XLogP3.36
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethylisoquinoline?
The IUPAC name of 3,4-diethylisoquinoline (CID 34177997) is 3,4-diethylisoquinoline.
What is the SMILES notation for 3,4-diethylisoquinoline?
The canonical SMILES for 3,4-diethylisoquinoline is CCc1ncc2ccccc2c1CC.
What is the InChIKey of 3,4-diethylisoquinoline?
The InChIKey is CVADSWZBULGWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N/c1-3-11-12-8-6-5-7-10(12)9-14-13(11)4-2/h5-9H,3-4H2,1-2H3.
What are the key properties of 3,4-diethylisoquinoline?
3,4-diethylisoquinoline has a molecular weight of 185.27 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethylisoquinoline is sourced from PubChem (CID 34177997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).