6-(3-aminoprop-1-ynyl)isoquinolin-3-amine

C12H11N3 — CID 134264358

IUPAC6-(3-aminoprop-1-ynyl)isoquinolin-3-amine
SMILESNCC#Cc1ccc2cnc(N)cc2c1
InChIInChI=1S/C12H11N3/c13-5-1-2-9-3-4-10-8-15-12(14)7-11(10)6-9/h3-4,6-8H,5,13H2,(H2,14,15)
InChIKeyYGZQZXJBZYCZKF-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.13
Rot. Bonds

About 6-(3-aminoprop-1-ynyl)isoquinolin-3-amine

6-(3-aminoprop-1-ynyl)isoquinolin-3-amine (PubChem CID 134264358) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is 6-(3-aminoprop-1-ynyl)isoquinolin-3-amine.

Molecular Properties

Compound Name6-(3-aminoprop-1-ynyl)isoquinolin-3-amine
PubChem CID134264358
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC Name6-(3-aminoprop-1-ynyl)isoquinolin-3-amine
SMILESNCC#Cc1ccc2cnc(N)cc2c1
InChIInChI=1S/C12H11N3/c13-5-1-2-9-3-4-10-8-15-12(14)7-11(10)6-9/h3-4,6-8H,5,13H2,(H2,14,15)
InChIKeyYGZQZXJBZYCZKF-UHFFFAOYSA-N
XLogP1.13
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-(3-aminoprop-1-ynyl)isoquinolin-3-amine?
The IUPAC name of 6-(3-aminoprop-1-ynyl)isoquinolin-3-amine (CID 134264358) is 6-(3-aminoprop-1-ynyl)isoquinolin-3-amine.
What is the SMILES notation for 6-(3-aminoprop-1-ynyl)isoquinolin-3-amine?
The canonical SMILES for 6-(3-aminoprop-1-ynyl)isoquinolin-3-amine is NCC#Cc1ccc2cnc(N)cc2c1.
What is the InChIKey of 6-(3-aminoprop-1-ynyl)isoquinolin-3-amine?
The InChIKey is YGZQZXJBZYCZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3/c13-5-1-2-9-3-4-10-8-15-12(14)7-11(10)6-9/h3-4,6-8H,5,13H2,(H2,14,15).
What are the key properties of 6-(3-aminoprop-1-ynyl)isoquinolin-3-amine?
6-(3-aminoprop-1-ynyl)isoquinolin-3-amine has a molecular weight of 197.24 g/mol, XLogP of 1.13, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminoprop-1-ynyl)isoquinolin-3-amine is sourced from PubChem (CID 134264358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).