1-(3-tert-butyl-5-methylphenyl)-6-methylisoquinoline

C21H23N — CID 153463406

IUPAC1-(3-tert-butyl-5-methylphenyl)-6-methylisoquinoline
SMILESCc1cc(-c2nccc3cc(C)ccc23)cc(C(C)(C)C)c1
InChIInChI=1S/C21H23N/c1-14-6-7-19-16(10-14)8-9-22-20(19)17-11-15(2)12-18(13-17)21(3,4)5/h6-13H,1-5H3
InChIKeyBAIRFVSQDAIWAW-UHFFFAOYSA-N
MW289.42 g/mol
LogP5.82
Rot. Bonds1

About 1-(3-tert-butyl-5-methylphenyl)-6-methylisoquinoline

1-(3-tert-butyl-5-methylphenyl)-6-methylisoquinoline (PubChem CID 153463406) has the molecular formula C21H23N and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-(3-tert-butyl-5-methylphenyl)-6-methylisoquinoline.

Molecular Properties

Compound Name1-(3-tert-butyl-5-methylphenyl)-6-methylisoquinoline
PubChem CID153463406
Molecular FormulaC21H23N
Molecular Weight289.42 g/mol
Exact Mass289.18
IUPAC Name1-(3-tert-butyl-5-methylphenyl)-6-methylisoquinoline
SMILESCc1cc(-c2nccc3cc(C)ccc23)cc(C(C)(C)C)c1
InChIInChI=1S/C21H23N/c1-14-6-7-19-16(10-14)8-9-22-20(19)17-11-15(2)12-18(13-17)21(3,4)5/h6-13H,1-5H3
InChIKeyBAIRFVSQDAIWAW-UHFFFAOYSA-N
XLogP5.82
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.42
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(3-tert-butyl-5-methylphenyl)-6-methylisoquinoline 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-(3-tert-butyl-5-methylphenyl)-6-methylisoquinoline?
The IUPAC name of 1-(3-tert-butyl-5-methylphenyl)-6-methylisoquinoline (CID 153463406) is 1-(3-tert-butyl-5-methylphenyl)-6-methylisoquinoline.
What is the SMILES notation for 1-(3-tert-butyl-5-methylphenyl)-6-methylisoquinoline?
The canonical SMILES for 1-(3-tert-butyl-5-methylphenyl)-6-methylisoquinoline is Cc1cc(-c2nccc3cc(C)ccc23)cc(C(C)(C)C)c1.
What is the InChIKey of 1-(3-tert-butyl-5-methylphenyl)-6-methylisoquinoline?
The InChIKey is BAIRFVSQDAIWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N/c1-14-6-7-19-16(10-14)8-9-22-20(19)17-11-15(2)12-18(13-17)21(3,4)5/h6-13H,1-5H3.
What are the key properties of 1-(3-tert-butyl-5-methylphenyl)-6-methylisoquinoline?
1-(3-tert-butyl-5-methylphenyl)-6-methylisoquinoline has a molecular weight of 289.42 g/mol, XLogP of 5.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-5-methylphenyl)-6-methylisoquinoline is sourced from PubChem (CID 153463406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).