4-[(E)-2,3-dimethylpent-3-en-2-yl]-3-methylisoquinoline

C17H21N — CID 167164321

IUPAC4-[(E)-2,3-dimethylpent-3-en-2-yl]-3-methylisoquinoline
SMILESC/C=C(\C)C(C)(C)c1c(C)ncc2ccccc12
InChIInChI=1S/C17H21N/c1-6-12(2)17(4,5)16-13(3)18-11-14-9-7-8-10-15(14)16/h6-11H,1-5H3/b12-6+
InChIKeyRTUQQRISUVDYJI-WUXMJOGZSA-N
MW239.36 g/mol
LogP4.79
Rot. Bonds2

About 4-[(E)-2,3-dimethylpent-3-en-2-yl]-3-methylisoquinoline

4-[(E)-2,3-dimethylpent-3-en-2-yl]-3-methylisoquinoline (PubChem CID 167164321) has the molecular formula C17H21N and a molecular weight of 239.36 g/mol. Its IUPAC name is 4-[(E)-2,3-dimethylpent-3-en-2-yl]-3-methylisoquinoline.

Molecular Properties

Compound Name4-[(E)-2,3-dimethylpent-3-en-2-yl]-3-methylisoquinoline
PubChem CID167164321
Molecular FormulaC17H21N
Molecular Weight239.36 g/mol
Exact Mass239.17
IUPAC Name4-[(E)-2,3-dimethylpent-3-en-2-yl]-3-methylisoquinoline
SMILESC/C=C(\C)C(C)(C)c1c(C)ncc2ccccc12
InChIInChI=1S/C17H21N/c1-6-12(2)17(4,5)16-13(3)18-11-14-9-7-8-10-15(14)16/h6-11H,1-5H3/b12-6+
InChIKeyRTUQQRISUVDYJI-WUXMJOGZSA-N
XLogP4.79
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2,3-dimethylpent-3-en-2-yl]-3-methylisoquinoline?
The IUPAC name of 4-[(E)-2,3-dimethylpent-3-en-2-yl]-3-methylisoquinoline (CID 167164321) is 4-[(E)-2,3-dimethylpent-3-en-2-yl]-3-methylisoquinoline.
What is the SMILES notation for 4-[(E)-2,3-dimethylpent-3-en-2-yl]-3-methylisoquinoline?
The canonical SMILES for 4-[(E)-2,3-dimethylpent-3-en-2-yl]-3-methylisoquinoline is C/C=C(\C)C(C)(C)c1c(C)ncc2ccccc12.
What is the InChIKey of 4-[(E)-2,3-dimethylpent-3-en-2-yl]-3-methylisoquinoline?
The InChIKey is RTUQQRISUVDYJI-WUXMJOGZSA-N. The full InChI is InChI=1S/C17H21N/c1-6-12(2)17(4,5)16-13(3)18-11-14-9-7-8-10-15(14)16/h6-11H,1-5H3/b12-6+.
What are the key properties of 4-[(E)-2,3-dimethylpent-3-en-2-yl]-3-methylisoquinoline?
4-[(E)-2,3-dimethylpent-3-en-2-yl]-3-methylisoquinoline has a molecular weight of 239.36 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2,3-dimethylpent-3-en-2-yl]-3-methylisoquinoline is sourced from PubChem (CID 167164321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).