5-chloro-1-methyl-1-prop-2-enyl-3,4-dihydro-2H-isoquinoline

C13H16ClN — CID 162399594

IUPAC5-chloro-1-methyl-1-prop-2-enyl-3,4-dihydro-2H-isoquinoline
SMILESC=CCC1(C)NCCc2c(Cl)cccc21
InChIInChI=1S/C13H16ClN/c1-3-8-13(2)11-5-4-6-12(14)10(11)7-9-15-13/h3-6,15H,1,7-9H2,2H3
InChIKeyPMXWFHGEJRQBMP-UHFFFAOYSA-N
MW221.73 g/mol
LogP3.28
Rot. Bonds2

About 5-chloro-1-methyl-1-prop-2-enyl-3,4-dihydro-2H-isoquinoline

5-chloro-1-methyl-1-prop-2-enyl-3,4-dihydro-2H-isoquinoline (PubChem CID 162399594) has the molecular formula C13H16ClN and a molecular weight of 221.73 g/mol. Its IUPAC name is 5-chloro-1-methyl-1-prop-2-enyl-3,4-dihydro-2H-isoquinoline.

Molecular Properties

Compound Name5-chloro-1-methyl-1-prop-2-enyl-3,4-dihydro-2H-isoquinoline
PubChem CID162399594
Molecular FormulaC13H16ClN
Molecular Weight221.73 g/mol
Exact Mass221.10
IUPAC Name5-chloro-1-methyl-1-prop-2-enyl-3,4-dihydro-2H-isoquinoline
SMILESC=CCC1(C)NCCc2c(Cl)cccc21
InChIInChI=1S/C13H16ClN/c1-3-8-13(2)11-5-4-6-12(14)10(11)7-9-15-13/h3-6,15H,1,7-9H2,2H3
InChIKeyPMXWFHGEJRQBMP-UHFFFAOYSA-N
XLogP3.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 53.28
H-Bond Donors ≤ 51
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 5-chloro-1-methyl-1-prop-2-enyl-3,4-dihydro-2H-isoquinoline?
The IUPAC name of 5-chloro-1-methyl-1-prop-2-enyl-3,4-dihydro-2H-isoquinoline (CID 162399594) is 5-chloro-1-methyl-1-prop-2-enyl-3,4-dihydro-2H-isoquinoline.
What is the SMILES notation for 5-chloro-1-methyl-1-prop-2-enyl-3,4-dihydro-2H-isoquinoline?
The canonical SMILES for 5-chloro-1-methyl-1-prop-2-enyl-3,4-dihydro-2H-isoquinoline is C=CCC1(C)NCCc2c(Cl)cccc21.
What is the InChIKey of 5-chloro-1-methyl-1-prop-2-enyl-3,4-dihydro-2H-isoquinoline?
The InChIKey is PMXWFHGEJRQBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN/c1-3-8-13(2)11-5-4-6-12(14)10(11)7-9-15-13/h3-6,15H,1,7-9H2,2H3.
What are the key properties of 5-chloro-1-methyl-1-prop-2-enyl-3,4-dihydro-2H-isoquinoline?
5-chloro-1-methyl-1-prop-2-enyl-3,4-dihydro-2H-isoquinoline has a molecular weight of 221.73 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-1-prop-2-enyl-3,4-dihydro-2H-isoquinoline is sourced from PubChem (CID 162399594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).