5-bromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline

C15H18BrN — CID 5067706

IUPAC5-bromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline
SMILESC=CCC1Cc2c(Br)cccc2C(CC=C)N1
InChIInChI=1S/C15H18BrN/c1-3-6-11-10-13-12(8-5-9-14(13)16)15(17-11)7-4-2/h3-5,8-9,11,15,17H,1-2,6-7,10H2
InChIKeyVKQGKOSWTAPJPJ-UHFFFAOYSA-N
MW292.22 g/mol
LogP4.16
Rot. Bonds4

About 5-bromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline

5-bromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 5067706) has the molecular formula C15H18BrN and a molecular weight of 292.22 g/mol. Its IUPAC name is 5-bromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name5-bromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID5067706
Molecular FormulaC15H18BrN
Molecular Weight292.22 g/mol
Exact Mass291.06
IUPAC Name5-bromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline
SMILESC=CCC1Cc2c(Br)cccc2C(CC=C)N1
InChIInChI=1S/C15H18BrN/c1-3-6-11-10-13-12(8-5-9-14(13)16)15(17-11)7-4-2/h3-5,8-9,11,15,17H,1-2,6-7,10H2
InChIKeyVKQGKOSWTAPJPJ-UHFFFAOYSA-N
XLogP4.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 54.16
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-bromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 5-bromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline (CID 5067706) is 5-bromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 5-bromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 5-bromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline is C=CCC1Cc2c(Br)cccc2C(CC=C)N1.
What is the InChIKey of 5-bromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is VKQGKOSWTAPJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN/c1-3-6-11-10-13-12(8-5-9-14(13)16)15(17-11)7-4-2/h3-5,8-9,11,15,17H,1-2,6-7,10H2.
What are the key properties of 5-bromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline?
5-bromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 292.22 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 5067706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).