1-tert-butyl-5-ethoxy-4-methyl-1,2,3,4-tetrahydroisoquinoline

C16H25NO — CID 64689004

IUPAC1-tert-butyl-5-ethoxy-4-methyl-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1cccc2c1C(C)CNC2C(C)(C)C
InChIInChI=1S/C16H25NO/c1-6-18-13-9-7-8-12-14(13)11(2)10-17-15(12)16(3,4)5/h7-9,11,15,17H,6,10H2,1-5H3
InChIKeyRHRVZXUNWLSZMF-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.88
Rot. Bonds2

About 1-tert-butyl-5-ethoxy-4-methyl-1,2,3,4-tetrahydroisoquinoline

1-tert-butyl-5-ethoxy-4-methyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 64689004) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-tert-butyl-5-ethoxy-4-methyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-tert-butyl-5-ethoxy-4-methyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID64689004
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-tert-butyl-5-ethoxy-4-methyl-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1cccc2c1C(C)CNC2C(C)(C)C
InChIInChI=1S/C16H25NO/c1-6-18-13-9-7-8-12-14(13)11(2)10-17-15(12)16(3,4)5/h7-9,11,15,17H,6,10H2,1-5H3
InChIKeyRHRVZXUNWLSZMF-UHFFFAOYSA-N
XLogP3.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-tert-butyl-5-ethoxy-4-methyl-1,2,3,4-tetrahydroisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-ethoxy-4-methyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-tert-butyl-5-ethoxy-4-methyl-1,2,3,4-tetrahydroisoquinoline (CID 64689004) is 1-tert-butyl-5-ethoxy-4-methyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-tert-butyl-5-ethoxy-4-methyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-tert-butyl-5-ethoxy-4-methyl-1,2,3,4-tetrahydroisoquinoline is CCOc1cccc2c1C(C)CNC2C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-ethoxy-4-methyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is RHRVZXUNWLSZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-6-18-13-9-7-8-12-14(13)11(2)10-17-15(12)16(3,4)5/h7-9,11,15,17H,6,10H2,1-5H3.
What are the key properties of 1-tert-butyl-5-ethoxy-4-methyl-1,2,3,4-tetrahydroisoquinoline?
1-tert-butyl-5-ethoxy-4-methyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 247.38 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-ethoxy-4-methyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 64689004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).