N-but-3-enyl-6-(3-methoxyprop-1-ynyl)pyridin-3-amine

C13H16N2O — CID 121329895

IUPACN-but-3-enyl-6-(3-methoxyprop-1-ynyl)pyridin-3-amine
SMILESC=CCCNc1ccc(C#CCOC)nc1
InChIInChI=1S/C13H16N2O/c1-3-4-9-14-13-8-7-12(15-11-13)6-5-10-16-2/h3,7-8,11,14H,1,4,9-10H2,2H3
InChIKeyUKWYUDOXRKXOJH-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.07
Rot. Bonds5

About N-but-3-enyl-6-(3-methoxyprop-1-ynyl)pyridin-3-amine

N-but-3-enyl-6-(3-methoxyprop-1-ynyl)pyridin-3-amine (PubChem CID 121329895) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is N-but-3-enyl-6-(3-methoxyprop-1-ynyl)pyridin-3-amine.

Molecular Properties

Compound NameN-but-3-enyl-6-(3-methoxyprop-1-ynyl)pyridin-3-amine
PubChem CID121329895
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC NameN-but-3-enyl-6-(3-methoxyprop-1-ynyl)pyridin-3-amine
SMILESC=CCCNc1ccc(C#CCOC)nc1
InChIInChI=1S/C13H16N2O/c1-3-4-9-14-13-8-7-12(15-11-13)6-5-10-16-2/h3,7-8,11,14H,1,4,9-10H2,2H3
InChIKeyUKWYUDOXRKXOJH-UHFFFAOYSA-N
XLogP2.07
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-6-(3-methoxyprop-1-ynyl)pyridin-3-amine?
The IUPAC name of N-but-3-enyl-6-(3-methoxyprop-1-ynyl)pyridin-3-amine (CID 121329895) is N-but-3-enyl-6-(3-methoxyprop-1-ynyl)pyridin-3-amine.
What is the SMILES notation for N-but-3-enyl-6-(3-methoxyprop-1-ynyl)pyridin-3-amine?
The canonical SMILES for N-but-3-enyl-6-(3-methoxyprop-1-ynyl)pyridin-3-amine is C=CCCNc1ccc(C#CCOC)nc1.
What is the InChIKey of N-but-3-enyl-6-(3-methoxyprop-1-ynyl)pyridin-3-amine?
The InChIKey is UKWYUDOXRKXOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-3-4-9-14-13-8-7-12(15-11-13)6-5-10-16-2/h3,7-8,11,14H,1,4,9-10H2,2H3.
What are the key properties of N-but-3-enyl-6-(3-methoxyprop-1-ynyl)pyridin-3-amine?
N-but-3-enyl-6-(3-methoxyprop-1-ynyl)pyridin-3-amine has a molecular weight of 216.28 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-6-(3-methoxyprop-1-ynyl)pyridin-3-amine is sourced from PubChem (CID 121329895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).