N-but-3-yn-2-yl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine

C12H20N4 — CID 114416282

IUPACN-but-3-yn-2-yl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine
SMILESC#CC(C)NC(CN)c1cncn1CCC
InChIInChI=1S/C12H20N4/c1-4-6-16-9-14-8-12(16)11(7-13)15-10(3)5-2/h2,8-11,15H,4,6-7,13H2,1,3H3
InChIKeyFYOKKOIQKYJDHC-UHFFFAOYSA-N
MW220.32 g/mol
LogP0.90
Rot. Bonds6

About N-but-3-yn-2-yl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine

N-but-3-yn-2-yl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine (PubChem CID 114416282) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is N-but-3-yn-2-yl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-but-3-yn-2-yl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine
PubChem CID114416282
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC NameN-but-3-yn-2-yl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine
SMILESC#CC(C)NC(CN)c1cncn1CCC
InChIInChI=1S/C12H20N4/c1-4-6-16-9-14-8-12(16)11(7-13)15-10(3)5-2/h2,8-11,15H,4,6-7,13H2,1,3H3
InChIKeyFYOKKOIQKYJDHC-UHFFFAOYSA-N
XLogP0.90
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-but-3-yn-2-yl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine?
The IUPAC name of N-but-3-yn-2-yl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine (CID 114416282) is N-but-3-yn-2-yl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N-but-3-yn-2-yl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine?
The canonical SMILES for N-but-3-yn-2-yl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine is C#CC(C)NC(CN)c1cncn1CCC.
What is the InChIKey of N-but-3-yn-2-yl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine?
The InChIKey is FYOKKOIQKYJDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-4-6-16-9-14-8-12(16)11(7-13)15-10(3)5-2/h2,8-11,15H,4,6-7,13H2,1,3H3.
What are the key properties of N-but-3-yn-2-yl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine?
N-but-3-yn-2-yl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine has a molecular weight of 220.32 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 114416282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).