3-ethynyl-3,4-dihydroisoquinolin-1-amine

C11H10N2 — CID 18785825

IUPAC3-ethynyl-3,4-dihydroisoquinolin-1-amine
SMILESC#CC1Cc2ccccc2C(N)=N1
InChIInChI=1S/C11H10N2/c1-2-9-7-8-5-3-4-6-10(8)11(12)13-9/h1,3-6,9H,7H2,(H2,12,13)
InChIKeySGASAPRGFSSJCC-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.95
Rot. Bonds

About 3-ethynyl-3,4-dihydroisoquinolin-1-amine

3-ethynyl-3,4-dihydroisoquinolin-1-amine (PubChem CID 18785825) has the molecular formula C11H10N2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-ethynyl-3,4-dihydroisoquinolin-1-amine.

Molecular Properties

Compound Name3-ethynyl-3,4-dihydroisoquinolin-1-amine
PubChem CID18785825
Molecular FormulaC11H10N2
Molecular Weight170.21 g/mol
Exact Mass170.08
IUPAC Name3-ethynyl-3,4-dihydroisoquinolin-1-amine
SMILESC#CC1Cc2ccccc2C(N)=N1
InChIInChI=1S/C11H10N2/c1-2-9-7-8-5-3-4-6-10(8)11(12)13-9/h1,3-6,9H,7H2,(H2,12,13)
InChIKeySGASAPRGFSSJCC-UHFFFAOYSA-N
XLogP0.95
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-3,4-dihydroisoquinolin-1-amine?
The IUPAC name of 3-ethynyl-3,4-dihydroisoquinolin-1-amine (CID 18785825) is 3-ethynyl-3,4-dihydroisoquinolin-1-amine.
What is the SMILES notation for 3-ethynyl-3,4-dihydroisoquinolin-1-amine?
The canonical SMILES for 3-ethynyl-3,4-dihydroisoquinolin-1-amine is C#CC1Cc2ccccc2C(N)=N1.
What is the InChIKey of 3-ethynyl-3,4-dihydroisoquinolin-1-amine?
The InChIKey is SGASAPRGFSSJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2/c1-2-9-7-8-5-3-4-6-10(8)11(12)13-9/h1,3-6,9H,7H2,(H2,12,13).
What are the key properties of 3-ethynyl-3,4-dihydroisoquinolin-1-amine?
3-ethynyl-3,4-dihydroisoquinolin-1-amine has a molecular weight of 170.21 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-3,4-dihydroisoquinolin-1-amine is sourced from PubChem (CID 18785825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).