1,3-diethoxy-4-methylisoquinoline

C14H17NO2 — CID 68982329

IUPAC1,3-diethoxy-4-methylisoquinoline
SMILESCCOc1nc(OCC)c2ccccc2c1C
InChIInChI=1S/C14H17NO2/c1-4-16-13-10(3)11-8-6-7-9-12(11)14(15-13)17-5-2/h6-9H,4-5H2,1-3H3
InChIKeyGLLSJHVODDAXRF-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.34
Rot. Bonds4

About 1,3-diethoxy-4-methylisoquinoline

1,3-diethoxy-4-methylisoquinoline (PubChem CID 68982329) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 1,3-diethoxy-4-methylisoquinoline.

Molecular Properties

Compound Name1,3-diethoxy-4-methylisoquinoline
PubChem CID68982329
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name1,3-diethoxy-4-methylisoquinoline
SMILESCCOc1nc(OCC)c2ccccc2c1C
InChIInChI=1S/C14H17NO2/c1-4-16-13-10(3)11-8-6-7-9-12(11)14(15-13)17-5-2/h6-9H,4-5H2,1-3H3
InChIKeyGLLSJHVODDAXRF-UHFFFAOYSA-N
XLogP3.34
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethoxy-4-methylisoquinoline?
The IUPAC name of 1,3-diethoxy-4-methylisoquinoline (CID 68982329) is 1,3-diethoxy-4-methylisoquinoline.
What is the SMILES notation for 1,3-diethoxy-4-methylisoquinoline?
The canonical SMILES for 1,3-diethoxy-4-methylisoquinoline is CCOc1nc(OCC)c2ccccc2c1C.
What is the InChIKey of 1,3-diethoxy-4-methylisoquinoline?
The InChIKey is GLLSJHVODDAXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-16-13-10(3)11-8-6-7-9-12(11)14(15-13)17-5-2/h6-9H,4-5H2,1-3H3.
What are the key properties of 1,3-diethoxy-4-methylisoquinoline?
1,3-diethoxy-4-methylisoquinoline has a molecular weight of 231.29 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethoxy-4-methylisoquinoline is sourced from PubChem (CID 68982329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).