2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinoline

C12H17N — CID 69120546

IUPAC2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinoline
SMILESC=CCN1CCC2CC=CC=C2C1
InChIInChI=1S/C12H17N/c1-2-8-13-9-7-11-5-3-4-6-12(11)10-13/h2-4,6,11H,1,5,7-10H2
InChIKeyIATCMNAUHGNTAH-UHFFFAOYSA-N
MW175.28 g/mol
LogP2.38
Rot. Bonds2

About 2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinoline

2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinoline (PubChem CID 69120546) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is 2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinoline
PubChem CID69120546
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinoline
SMILESC=CCN1CCC2CC=CC=C2C1
InChIInChI=1S/C12H17N/c1-2-8-13-9-7-11-5-3-4-6-12(11)10-13/h2-4,6,11H,1,5,7-10H2
InChIKeyIATCMNAUHGNTAH-UHFFFAOYSA-N
XLogP2.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 52.38
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 2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinoline?
The IUPAC name of 2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinoline (CID 69120546) is 2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinoline.
What is the SMILES notation for 2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinoline?
The canonical SMILES for 2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinoline is C=CCN1CCC2CC=CC=C2C1.
What is the InChIKey of 2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinoline?
The InChIKey is IATCMNAUHGNTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-2-8-13-9-7-11-5-3-4-6-12(11)10-13/h2-4,6,11H,1,5,7-10H2.
What are the key properties of 2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinoline?
2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinoline has a molecular weight of 175.28 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinoline is sourced from PubChem (CID 69120546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).