but-2-yne;N-ethylethanamine

C8H17N — CID 18317195

IUPACbut-2-yne;N-ethylethanamine
SMILESCC#CC.CCNCC
InChIInChI=1S/C4H11N.C4H6/c1-3-5-4-2;1-3-4-2/h5H,3-4H2,1-2H3;1-2H3
InChIKeyISGKPKHECNBVQC-UHFFFAOYSA-N
MW127.23 g/mol
LogP1.65
Rot. Bonds2

About but-2-yne;N-ethylethanamine

but-2-yne;N-ethylethanamine (PubChem CID 18317195) has the molecular formula C8H17N and a molecular weight of 127.23 g/mol. Its IUPAC name is but-2-yne;N-ethylethanamine.

Molecular Properties

Compound Namebut-2-yne;N-ethylethanamine
PubChem CID18317195
Molecular FormulaC8H17N
Molecular Weight127.23 g/mol
Exact Mass127.14
IUPAC Namebut-2-yne;N-ethylethanamine
SMILESCC#CC.CCNCC
InChIInChI=1S/C4H11N.C4H6/c1-3-5-4-2;1-3-4-2/h5H,3-4H2,1-2H3;1-2H3
InChIKeyISGKPKHECNBVQC-UHFFFAOYSA-N
XLogP1.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.23
LogP ≤ 51.65
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 but-2-yne;N-ethylethanamine?
The IUPAC name of but-2-yne;N-ethylethanamine (CID 18317195) is but-2-yne;N-ethylethanamine.
What is the SMILES notation for but-2-yne;N-ethylethanamine?
The canonical SMILES for but-2-yne;N-ethylethanamine is CC#CC.CCNCC.
What is the InChIKey of but-2-yne;N-ethylethanamine?
The InChIKey is ISGKPKHECNBVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.C4H6/c1-3-5-4-2;1-3-4-2/h5H,3-4H2,1-2H3;1-2H3.
What are the key properties of but-2-yne;N-ethylethanamine?
but-2-yne;N-ethylethanamine has a molecular weight of 127.23 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne;N-ethylethanamine is sourced from PubChem (CID 18317195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).