1-isoquinolin-4-ylhex-1-yn-3-amine

C15H16N2 — CID 106225772

IUPAC1-isoquinolin-4-ylhex-1-yn-3-amine
SMILESCCCC(N)C#Cc1cncc2ccccc12
InChIInChI=1S/C15H16N2/c1-2-5-14(16)9-8-13-11-17-10-12-6-3-4-7-15(12)13/h3-4,6-7,10-11,14H,2,5,16H2,1H3
InChIKeyUTUKHKBTRXVDIB-UHFFFAOYSA-N
MW224.31 g/mol
LogP2.71
Rot. Bonds2

About 1-isoquinolin-4-ylhex-1-yn-3-amine

1-isoquinolin-4-ylhex-1-yn-3-amine (PubChem CID 106225772) has the molecular formula C15H16N2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 1-isoquinolin-4-ylhex-1-yn-3-amine.

Molecular Properties

Compound Name1-isoquinolin-4-ylhex-1-yn-3-amine
PubChem CID106225772
Molecular FormulaC15H16N2
Molecular Weight224.31 g/mol
Exact Mass224.13
IUPAC Name1-isoquinolin-4-ylhex-1-yn-3-amine
SMILESCCCC(N)C#Cc1cncc2ccccc12
InChIInChI=1S/C15H16N2/c1-2-5-14(16)9-8-13-11-17-10-12-6-3-4-7-15(12)13/h3-4,6-7,10-11,14H,2,5,16H2,1H3
InChIKeyUTUKHKBTRXVDIB-UHFFFAOYSA-N
XLogP2.71
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 52.71
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 1-isoquinolin-4-ylhex-1-yn-3-amine?
The IUPAC name of 1-isoquinolin-4-ylhex-1-yn-3-amine (CID 106225772) is 1-isoquinolin-4-ylhex-1-yn-3-amine.
What is the SMILES notation for 1-isoquinolin-4-ylhex-1-yn-3-amine?
The canonical SMILES for 1-isoquinolin-4-ylhex-1-yn-3-amine is CCCC(N)C#Cc1cncc2ccccc12.
What is the InChIKey of 1-isoquinolin-4-ylhex-1-yn-3-amine?
The InChIKey is UTUKHKBTRXVDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2/c1-2-5-14(16)9-8-13-11-17-10-12-6-3-4-7-15(12)13/h3-4,6-7,10-11,14H,2,5,16H2,1H3.
What are the key properties of 1-isoquinolin-4-ylhex-1-yn-3-amine?
1-isoquinolin-4-ylhex-1-yn-3-amine has a molecular weight of 224.31 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-4-ylhex-1-yn-3-amine is sourced from PubChem (CID 106225772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).