4-[(Z)-2-(chloromethyl)-3-methylbut-1-enyl]isoquinoline

C15H16ClN — CID 104505374

IUPAC4-[(Z)-2-(chloromethyl)-3-methylbut-1-enyl]isoquinoline
SMILESCC(C)/C(=C/c1cncc2ccccc12)CCl
InChIInChI=1S/C15H16ClN/c1-11(2)13(8-16)7-14-10-17-9-12-5-3-4-6-15(12)14/h3-7,9-11H,8H2,1-2H3/b13-7+
InChIKeyYMFUFTBESXKZBR-NTUHNPAUSA-N
MW245.75 g/mol
LogP4.51
Rot. Bonds3

About 4-[(Z)-2-(chloromethyl)-3-methylbut-1-enyl]isoquinoline

4-[(Z)-2-(chloromethyl)-3-methylbut-1-enyl]isoquinoline (PubChem CID 104505374) has the molecular formula C15H16ClN and a molecular weight of 245.75 g/mol. Its IUPAC name is 4-[(Z)-2-(chloromethyl)-3-methylbut-1-enyl]isoquinoline.

Molecular Properties

Compound Name4-[(Z)-2-(chloromethyl)-3-methylbut-1-enyl]isoquinoline
PubChem CID104505374
Molecular FormulaC15H16ClN
Molecular Weight245.75 g/mol
Exact Mass245.10
IUPAC Name4-[(Z)-2-(chloromethyl)-3-methylbut-1-enyl]isoquinoline
SMILESCC(C)/C(=C/c1cncc2ccccc12)CCl
InChIInChI=1S/C15H16ClN/c1-11(2)13(8-16)7-14-10-17-9-12-5-3-4-6-15(12)14/h3-7,9-11H,8H2,1-2H3/b13-7+
InChIKeyYMFUFTBESXKZBR-NTUHNPAUSA-N
XLogP4.51
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(chloromethyl)-3-methylbut-1-enyl]isoquinoline?
The IUPAC name of 4-[(Z)-2-(chloromethyl)-3-methylbut-1-enyl]isoquinoline (CID 104505374) is 4-[(Z)-2-(chloromethyl)-3-methylbut-1-enyl]isoquinoline.
What is the SMILES notation for 4-[(Z)-2-(chloromethyl)-3-methylbut-1-enyl]isoquinoline?
The canonical SMILES for 4-[(Z)-2-(chloromethyl)-3-methylbut-1-enyl]isoquinoline is CC(C)/C(=C/c1cncc2ccccc12)CCl.
What is the InChIKey of 4-[(Z)-2-(chloromethyl)-3-methylbut-1-enyl]isoquinoline?
The InChIKey is YMFUFTBESXKZBR-NTUHNPAUSA-N. The full InChI is InChI=1S/C15H16ClN/c1-11(2)13(8-16)7-14-10-17-9-12-5-3-4-6-15(12)14/h3-7,9-11H,8H2,1-2H3/b13-7+.
What are the key properties of 4-[(Z)-2-(chloromethyl)-3-methylbut-1-enyl]isoquinoline?
4-[(Z)-2-(chloromethyl)-3-methylbut-1-enyl]isoquinoline has a molecular weight of 245.75 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(chloromethyl)-3-methylbut-1-enyl]isoquinoline is sourced from PubChem (CID 104505374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).