7-butan-2-yl-1-(3,5-dimethylphenyl)isoquinoline

C21H23N — CID 139546343

IUPAC7-butan-2-yl-1-(3,5-dimethylphenyl)isoquinoline
SMILESCCC(C)c1ccc2ccnc(-c3cc(C)cc(C)c3)c2c1
InChIInChI=1S/C21H23N/c1-5-16(4)18-7-6-17-8-9-22-21(20(17)13-18)19-11-14(2)10-15(3)12-19/h6-13,16H,5H2,1-4H3
InChIKeyZGFLOGFJSARIAM-UHFFFAOYSA-N
MW289.42 g/mol
LogP6.03
Rot. Bonds3

About 7-butan-2-yl-1-(3,5-dimethylphenyl)isoquinoline

7-butan-2-yl-1-(3,5-dimethylphenyl)isoquinoline (PubChem CID 139546343) has the molecular formula C21H23N and a molecular weight of 289.42 g/mol. Its IUPAC name is 7-butan-2-yl-1-(3,5-dimethylphenyl)isoquinoline.

Molecular Properties

Compound Name7-butan-2-yl-1-(3,5-dimethylphenyl)isoquinoline
PubChem CID139546343
Molecular FormulaC21H23N
Molecular Weight289.42 g/mol
Exact Mass289.18
IUPAC Name7-butan-2-yl-1-(3,5-dimethylphenyl)isoquinoline
SMILESCCC(C)c1ccc2ccnc(-c3cc(C)cc(C)c3)c2c1
InChIInChI=1S/C21H23N/c1-5-16(4)18-7-6-17-8-9-22-21(20(17)13-18)19-11-14(2)10-15(3)12-19/h6-13,16H,5H2,1-4H3
InChIKeyZGFLOGFJSARIAM-UHFFFAOYSA-N
XLogP6.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.42
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yl-1-(3,5-dimethylphenyl)isoquinoline?
The IUPAC name of 7-butan-2-yl-1-(3,5-dimethylphenyl)isoquinoline (CID 139546343) is 7-butan-2-yl-1-(3,5-dimethylphenyl)isoquinoline.
What is the SMILES notation for 7-butan-2-yl-1-(3,5-dimethylphenyl)isoquinoline?
The canonical SMILES for 7-butan-2-yl-1-(3,5-dimethylphenyl)isoquinoline is CCC(C)c1ccc2ccnc(-c3cc(C)cc(C)c3)c2c1.
What is the InChIKey of 7-butan-2-yl-1-(3,5-dimethylphenyl)isoquinoline?
The InChIKey is ZGFLOGFJSARIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N/c1-5-16(4)18-7-6-17-8-9-22-21(20(17)13-18)19-11-14(2)10-15(3)12-19/h6-13,16H,5H2,1-4H3.
What are the key properties of 7-butan-2-yl-1-(3,5-dimethylphenyl)isoquinoline?
7-butan-2-yl-1-(3,5-dimethylphenyl)isoquinoline has a molecular weight of 289.42 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yl-1-(3,5-dimethylphenyl)isoquinoline is sourced from PubChem (CID 139546343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).