3-(diethoxymethyl)isoquinoline

C14H17NO2 — CID 25058398

IUPAC3-(diethoxymethyl)isoquinoline
SMILESCCOC(OCC)c1cc2ccccc2cn1
InChIInChI=1S/C14H17NO2/c1-3-16-14(17-4-2)13-9-11-7-5-6-8-12(11)10-15-13/h5-10,14H,3-4H2,1-2H3
InChIKeyAEYHQGISVDDTNY-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.31
Rot. Bonds5

About 3-(diethoxymethyl)isoquinoline

3-(diethoxymethyl)isoquinoline (PubChem CID 25058398) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-(diethoxymethyl)isoquinoline.

Molecular Properties

Compound Name3-(diethoxymethyl)isoquinoline
PubChem CID25058398
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name3-(diethoxymethyl)isoquinoline
SMILESCCOC(OCC)c1cc2ccccc2cn1
InChIInChI=1S/C14H17NO2/c1-3-16-14(17-4-2)13-9-11-7-5-6-8-12(11)10-15-13/h5-10,14H,3-4H2,1-2H3
InChIKeyAEYHQGISVDDTNY-UHFFFAOYSA-N
XLogP3.31
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diethoxymethyl)isoquinoline?
The IUPAC name of 3-(diethoxymethyl)isoquinoline (CID 25058398) is 3-(diethoxymethyl)isoquinoline.
What is the SMILES notation for 3-(diethoxymethyl)isoquinoline?
The canonical SMILES for 3-(diethoxymethyl)isoquinoline is CCOC(OCC)c1cc2ccccc2cn1.
What is the InChIKey of 3-(diethoxymethyl)isoquinoline?
The InChIKey is AEYHQGISVDDTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-16-14(17-4-2)13-9-11-7-5-6-8-12(11)10-15-13/h5-10,14H,3-4H2,1-2H3.
What are the key properties of 3-(diethoxymethyl)isoquinoline?
3-(diethoxymethyl)isoquinoline has a molecular weight of 231.29 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethoxymethyl)isoquinoline is sourced from PubChem (CID 25058398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).