6-butan-2-yl-1-(3-tert-butyl-5-methylphenyl)isoquinoline

C24H29N — CID 153437049

IUPAC6-butan-2-yl-1-(3-tert-butyl-5-methylphenyl)isoquinoline
SMILESCCC(C)c1ccc2c(-c3cc(C)cc(C(C)(C)C)c3)nccc2c1
InChIInChI=1S/C24H29N/c1-7-17(3)18-8-9-22-19(14-18)10-11-25-23(22)20-12-16(2)13-21(15-20)24(4,5)6/h8-15,17H,7H2,1-6H3
InChIKeyCPSXAGFAHLJYON-UHFFFAOYSA-N
MW331.50 g/mol
LogP7.02
Rot. Bonds3

About 6-butan-2-yl-1-(3-tert-butyl-5-methylphenyl)isoquinoline

6-butan-2-yl-1-(3-tert-butyl-5-methylphenyl)isoquinoline (PubChem CID 153437049) has the molecular formula C24H29N and a molecular weight of 331.50 g/mol. Its IUPAC name is 6-butan-2-yl-1-(3-tert-butyl-5-methylphenyl)isoquinoline.

Molecular Properties

Compound Name6-butan-2-yl-1-(3-tert-butyl-5-methylphenyl)isoquinoline
PubChem CID153437049
Molecular FormulaC24H29N
Molecular Weight331.50 g/mol
Exact Mass331.23
IUPAC Name6-butan-2-yl-1-(3-tert-butyl-5-methylphenyl)isoquinoline
SMILESCCC(C)c1ccc2c(-c3cc(C)cc(C(C)(C)C)c3)nccc2c1
InChIInChI=1S/C24H29N/c1-7-17(3)18-8-9-22-19(14-18)10-11-25-23(22)20-12-16(2)13-21(15-20)24(4,5)6/h8-15,17H,7H2,1-6H3
InChIKeyCPSXAGFAHLJYON-UHFFFAOYSA-N
XLogP7.02
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-butan-2-yl-1-(3,5-dimethylphenyl)isoquinoline
CID 139546343
1-(3-tert-butyl-5-methylphenyl)-6-methylisoquinoline
CID 153463406
6-butan-2-yl-1-(3-phenylphenyl)isoquinoline
CID 153437056
1-(3,5-dimethylphenyl)-6-(1,1,1-trideuteriopropan-2-yl)isoquinoline
CID 158566063
6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene
CID 171417966
6-butan-2-yl-1-(3,5-dimethylphenyl)-7-propan-2-ylisoquinoline
CID 146431923
8-tert-butyl-4-(3,5-dimethylphenyl)benzo[f]isoquinoline
CID 155619475
1-(3,5-dimethylphenyl)-6-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinoline
CID 167260716
2-butan-2-yl-7-(2-methylbutan-2-yl)phenanthrene
CID 143619990
[1-(3,5-dimethylphenyl)isoquinolin-6-yl]-tri(propan-2-yl)-λ4-sulfane
CID 155277503
6-propan-2-yl-1-(3-propan-2-ylphenyl)isoquinoline
CID 149405285
(Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium
CID 153320258

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-1-(3-tert-butyl-5-methylphenyl)isoquinoline?
The IUPAC name of 6-butan-2-yl-1-(3-tert-butyl-5-methylphenyl)isoquinoline (CID 153437049) is 6-butan-2-yl-1-(3-tert-butyl-5-methylphenyl)isoquinoline.
What is the SMILES notation for 6-butan-2-yl-1-(3-tert-butyl-5-methylphenyl)isoquinoline?
The canonical SMILES for 6-butan-2-yl-1-(3-tert-butyl-5-methylphenyl)isoquinoline is CCC(C)c1ccc2c(-c3cc(C)cc(C(C)(C)C)c3)nccc2c1.
What is the InChIKey of 6-butan-2-yl-1-(3-tert-butyl-5-methylphenyl)isoquinoline?
The InChIKey is CPSXAGFAHLJYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N/c1-7-17(3)18-8-9-22-19(14-18)10-11-25-23(22)20-12-16(2)13-21(15-20)24(4,5)6/h8-15,17H,7H2,1-6H3.
What are the key properties of 6-butan-2-yl-1-(3-tert-butyl-5-methylphenyl)isoquinoline?
6-butan-2-yl-1-(3-tert-butyl-5-methylphenyl)isoquinoline has a molecular weight of 331.50 g/mol, XLogP of 7.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-1-(3-tert-butyl-5-methylphenyl)isoquinoline is sourced from PubChem (CID 153437049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).