N-methyl-4-quinoxalin-2-ylbut-3-yn-1-amine

C13H13N3 — CID 170464484

IUPACN-methyl-4-quinoxalin-2-ylbut-3-yn-1-amine
SMILESCNCCC#Cc1cnc2ccccc2n1
InChIInChI=1S/C13H13N3/c1-14-9-5-4-6-11-10-15-12-7-2-3-8-13(12)16-11/h2-3,7-8,10,14H,5,9H2,1H3
InChIKeyKSRKEEHUFYJCRS-UHFFFAOYSA-N
MW211.27 g/mol
LogP1.59
Rot. Bonds2

About N-methyl-4-quinoxalin-2-ylbut-3-yn-1-amine

N-methyl-4-quinoxalin-2-ylbut-3-yn-1-amine (PubChem CID 170464484) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is N-methyl-4-quinoxalin-2-ylbut-3-yn-1-amine.

Molecular Properties

Compound NameN-methyl-4-quinoxalin-2-ylbut-3-yn-1-amine
PubChem CID170464484
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC NameN-methyl-4-quinoxalin-2-ylbut-3-yn-1-amine
SMILESCNCCC#Cc1cnc2ccccc2n1
InChIInChI=1S/C13H13N3/c1-14-9-5-4-6-11-10-15-12-7-2-3-8-13(12)16-11/h2-3,7-8,10,14H,5,9H2,1H3
InChIKeyKSRKEEHUFYJCRS-UHFFFAOYSA-N
XLogP1.59
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-quinoxalin-2-ylbut-3-yn-1-amine?
The IUPAC name of N-methyl-4-quinoxalin-2-ylbut-3-yn-1-amine (CID 170464484) is N-methyl-4-quinoxalin-2-ylbut-3-yn-1-amine.
What is the SMILES notation for N-methyl-4-quinoxalin-2-ylbut-3-yn-1-amine?
The canonical SMILES for N-methyl-4-quinoxalin-2-ylbut-3-yn-1-amine is CNCCC#Cc1cnc2ccccc2n1.
What is the InChIKey of N-methyl-4-quinoxalin-2-ylbut-3-yn-1-amine?
The InChIKey is KSRKEEHUFYJCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-14-9-5-4-6-11-10-15-12-7-2-3-8-13(12)16-11/h2-3,7-8,10,14H,5,9H2,1H3.
What are the key properties of N-methyl-4-quinoxalin-2-ylbut-3-yn-1-amine?
N-methyl-4-quinoxalin-2-ylbut-3-yn-1-amine has a molecular weight of 211.27 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-quinoxalin-2-ylbut-3-yn-1-amine is sourced from PubChem (CID 170464484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).