7-ethyl-1-(3-methoxypropyl)-3,4-dihydroisoquinoline

C15H21NO — CID 67538088

IUPAC7-ethyl-1-(3-methoxypropyl)-3,4-dihydroisoquinoline
SMILESCCc1ccc2c(c1)C(CCCOC)=NCC2
InChIInChI=1S/C15H21NO/c1-3-12-6-7-13-8-9-16-15(14(13)11-12)5-4-10-17-2/h6-7,11H,3-5,8-10H2,1-2H3
InChIKeyGVFIRPZLQVIZFF-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.02
Rot. Bonds5

About 7-ethyl-1-(3-methoxypropyl)-3,4-dihydroisoquinoline

7-ethyl-1-(3-methoxypropyl)-3,4-dihydroisoquinoline (PubChem CID 67538088) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 7-ethyl-1-(3-methoxypropyl)-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name7-ethyl-1-(3-methoxypropyl)-3,4-dihydroisoquinoline
PubChem CID67538088
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name7-ethyl-1-(3-methoxypropyl)-3,4-dihydroisoquinoline
SMILESCCc1ccc2c(c1)C(CCCOC)=NCC2
InChIInChI=1S/C15H21NO/c1-3-12-6-7-13-8-9-16-15(14(13)11-12)5-4-10-17-2/h6-7,11H,3-5,8-10H2,1-2H3
InChIKeyGVFIRPZLQVIZFF-UHFFFAOYSA-N
XLogP3.02
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1-(3-methoxypropyl)-3,4-dihydroisoquinoline?
The IUPAC name of 7-ethyl-1-(3-methoxypropyl)-3,4-dihydroisoquinoline (CID 67538088) is 7-ethyl-1-(3-methoxypropyl)-3,4-dihydroisoquinoline.
What is the SMILES notation for 7-ethyl-1-(3-methoxypropyl)-3,4-dihydroisoquinoline?
The canonical SMILES for 7-ethyl-1-(3-methoxypropyl)-3,4-dihydroisoquinoline is CCc1ccc2c(c1)C(CCCOC)=NCC2.
What is the InChIKey of 7-ethyl-1-(3-methoxypropyl)-3,4-dihydroisoquinoline?
The InChIKey is GVFIRPZLQVIZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-3-12-6-7-13-8-9-16-15(14(13)11-12)5-4-10-17-2/h6-7,11H,3-5,8-10H2,1-2H3.
What are the key properties of 7-ethyl-1-(3-methoxypropyl)-3,4-dihydroisoquinoline?
7-ethyl-1-(3-methoxypropyl)-3,4-dihydroisoquinoline has a molecular weight of 231.34 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1-(3-methoxypropyl)-3,4-dihydroisoquinoline is sourced from PubChem (CID 67538088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).