N-ethyl-2-(4-ethynylcyclopenta-1,3-dien-1-yl)cyclobutan-1-amine

C13H17N — CID 130180020

IUPACN-ethyl-2-(4-ethynylcyclopenta-1,3-dien-1-yl)cyclobutan-1-amine
SMILESC#CC1=CC=C(C2CCC2NCC)C1
InChIInChI=1S/C13H17N/c1-3-10-5-6-11(9-10)12-7-8-13(12)14-4-2/h1,5-6,12-14H,4,7-9H2,2H3
InChIKeyLGBPLNOLRJYESV-UHFFFAOYSA-N
MW187.29 g/mol
LogP2.26
Rot. Bonds3

About N-ethyl-2-(4-ethynylcyclopenta-1,3-dien-1-yl)cyclobutan-1-amine

N-ethyl-2-(4-ethynylcyclopenta-1,3-dien-1-yl)cyclobutan-1-amine (PubChem CID 130180020) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is N-ethyl-2-(4-ethynylcyclopenta-1,3-dien-1-yl)cyclobutan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-(4-ethynylcyclopenta-1,3-dien-1-yl)cyclobutan-1-amine
PubChem CID130180020
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC NameN-ethyl-2-(4-ethynylcyclopenta-1,3-dien-1-yl)cyclobutan-1-amine
SMILESC#CC1=CC=C(C2CCC2NCC)C1
InChIInChI=1S/C13H17N/c1-3-10-5-6-11(9-10)12-7-8-13(12)14-4-2/h1,5-6,12-14H,4,7-9H2,2H3
InChIKeyLGBPLNOLRJYESV-UHFFFAOYSA-N
XLogP2.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.26
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 N-ethyl-2-(4-ethynylcyclopenta-1,3-dien-1-yl)cyclobutan-1-amine?
The IUPAC name of N-ethyl-2-(4-ethynylcyclopenta-1,3-dien-1-yl)cyclobutan-1-amine (CID 130180020) is N-ethyl-2-(4-ethynylcyclopenta-1,3-dien-1-yl)cyclobutan-1-amine.
What is the SMILES notation for N-ethyl-2-(4-ethynylcyclopenta-1,3-dien-1-yl)cyclobutan-1-amine?
The canonical SMILES for N-ethyl-2-(4-ethynylcyclopenta-1,3-dien-1-yl)cyclobutan-1-amine is C#CC1=CC=C(C2CCC2NCC)C1.
What is the InChIKey of N-ethyl-2-(4-ethynylcyclopenta-1,3-dien-1-yl)cyclobutan-1-amine?
The InChIKey is LGBPLNOLRJYESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-3-10-5-6-11(9-10)12-7-8-13(12)14-4-2/h1,5-6,12-14H,4,7-9H2,2H3.
What are the key properties of N-ethyl-2-(4-ethynylcyclopenta-1,3-dien-1-yl)cyclobutan-1-amine?
N-ethyl-2-(4-ethynylcyclopenta-1,3-dien-1-yl)cyclobutan-1-amine has a molecular weight of 187.29 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(4-ethynylcyclopenta-1,3-dien-1-yl)cyclobutan-1-amine is sourced from PubChem (CID 130180020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).