7-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline

C12H13N — CID 70295509

IUPAC7-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline
SMILESCC#Cc1ccc2c(c1)CNCC2
InChIInChI=1S/C12H13N/c1-2-3-10-4-5-11-6-7-13-9-12(11)8-10/h4-5,8,13H,6-7,9H2,1H3
InChIKeyJKEVJPAQUAPSQI-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.70
Rot. Bonds

About 7-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline

7-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 70295509) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 7-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name7-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID70295509
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name7-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline
SMILESCC#Cc1ccc2c(c1)CNCC2
InChIInChI=1S/C12H13N/c1-2-3-10-4-5-11-6-7-13-9-12(11)8-10/h4-5,8,13H,6-7,9H2,1H3
InChIKeyJKEVJPAQUAPSQI-UHFFFAOYSA-N
XLogP1.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 7-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline (CID 70295509) is 7-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 7-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 7-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline is CC#Cc1ccc2c(c1)CNCC2.
What is the InChIKey of 7-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is JKEVJPAQUAPSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-2-3-10-4-5-11-6-7-13-9-12(11)8-10/h4-5,8,13H,6-7,9H2,1H3.
What are the key properties of 7-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline?
7-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 171.24 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-prop-1-ynyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 70295509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).