1-methyl-6-prop-2-enyl-5,6,7,8-tetrahydroisoquinoline

C13H17N — CID 131993394

IUPAC1-methyl-6-prop-2-enyl-5,6,7,8-tetrahydroisoquinoline
SMILESC=CCC1CCc2c(ccnc2C)C1
InChIInChI=1S/C13H17N/c1-3-4-11-5-6-13-10(2)14-8-7-12(13)9-11/h3,7-8,11H,1,4-6,9H2,2H3
InChIKeyUZQXFYJHMFOWEL-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.07
Rot. Bonds2

About 1-methyl-6-prop-2-enyl-5,6,7,8-tetrahydroisoquinoline

1-methyl-6-prop-2-enyl-5,6,7,8-tetrahydroisoquinoline (PubChem CID 131993394) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 1-methyl-6-prop-2-enyl-5,6,7,8-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-methyl-6-prop-2-enyl-5,6,7,8-tetrahydroisoquinoline
PubChem CID131993394
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name1-methyl-6-prop-2-enyl-5,6,7,8-tetrahydroisoquinoline
SMILESC=CCC1CCc2c(ccnc2C)C1
InChIInChI=1S/C13H17N/c1-3-4-11-5-6-13-10(2)14-8-7-12(13)9-11/h3,7-8,11H,1,4-6,9H2,2H3
InChIKeyUZQXFYJHMFOWEL-UHFFFAOYSA-N
XLogP3.07
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.07
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 1-methyl-6-prop-2-enyl-5,6,7,8-tetrahydroisoquinoline?
The IUPAC name of 1-methyl-6-prop-2-enyl-5,6,7,8-tetrahydroisoquinoline (CID 131993394) is 1-methyl-6-prop-2-enyl-5,6,7,8-tetrahydroisoquinoline.
What is the SMILES notation for 1-methyl-6-prop-2-enyl-5,6,7,8-tetrahydroisoquinoline?
The canonical SMILES for 1-methyl-6-prop-2-enyl-5,6,7,8-tetrahydroisoquinoline is C=CCC1CCc2c(ccnc2C)C1.
What is the InChIKey of 1-methyl-6-prop-2-enyl-5,6,7,8-tetrahydroisoquinoline?
The InChIKey is UZQXFYJHMFOWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-3-4-11-5-6-13-10(2)14-8-7-12(13)9-11/h3,7-8,11H,1,4-6,9H2,2H3.
What are the key properties of 1-methyl-6-prop-2-enyl-5,6,7,8-tetrahydroisoquinoline?
1-methyl-6-prop-2-enyl-5,6,7,8-tetrahydroisoquinoline has a molecular weight of 187.29 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-prop-2-enyl-5,6,7,8-tetrahydroisoquinoline is sourced from PubChem (CID 131993394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).