1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-4-yn-1-amine

C14H17N — CID 104805824

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-4-yn-1-amine
SMILESCC#CCCC(N)C1Cc2ccccc21
InChIInChI=1S/C14H17N/c1-2-3-4-9-14(15)13-10-11-7-5-6-8-12(11)13/h5-8,13-14H,4,9-10,15H2,1H3
InChIKeyQTDKDHLHYNHEST-UHFFFAOYSA-N
MW199.30 g/mol
LogP2.46
Rot. Bonds3

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-4-yn-1-amine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-4-yn-1-amine (PubChem CID 104805824) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-4-yn-1-amine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-4-yn-1-amine
PubChem CID104805824
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-4-yn-1-amine
SMILESCC#CCCC(N)C1Cc2ccccc21
InChIInChI=1S/C14H17N/c1-2-3-4-9-14(15)13-10-11-7-5-6-8-12(11)13/h5-8,13-14H,4,9-10,15H2,1H3
InChIKeyQTDKDHLHYNHEST-UHFFFAOYSA-N
XLogP2.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-4-yn-1-amine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-4-yn-1-amine (CID 104805824) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-4-yn-1-amine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-4-yn-1-amine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-4-yn-1-amine is CC#CCCC(N)C1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-4-yn-1-amine?
The InChIKey is QTDKDHLHYNHEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N/c1-2-3-4-9-14(15)13-10-11-7-5-6-8-12(11)13/h5-8,13-14H,4,9-10,15H2,1H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-4-yn-1-amine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-4-yn-1-amine has a molecular weight of 199.30 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hex-4-yn-1-amine is sourced from PubChem (CID 104805824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).