4-aminobut-2-yn-1-ol

C4H7NO — CID 12707110

IUPAC4-aminobut-2-yn-1-ol
SMILESNCC#CCO
InChIInChI=1S/C4H7NO/c5-3-1-2-4-6/h6H,3-5H2
InChIKeyCETGYTZOZAIXBU-UHFFFAOYSA-N
MW85.11 g/mol
LogP-1.06
Rot. Bonds

About 4-aminobut-2-yn-1-ol

4-aminobut-2-yn-1-ol (PubChem CID 12707110) has the molecular formula C4H7NO and a molecular weight of 85.11 g/mol. Its IUPAC name is 4-aminobut-2-yn-1-ol.

Molecular Properties

Compound Name4-aminobut-2-yn-1-ol
PubChem CID12707110
Molecular FormulaC4H7NO
Molecular Weight85.11 g/mol
Exact Mass85.05
IUPAC Name4-aminobut-2-yn-1-ol
SMILESNCC#CCO
InChIInChI=1S/C4H7NO/c5-3-1-2-4-6/h6H,3-5H2
InChIKeyCETGYTZOZAIXBU-UHFFFAOYSA-N
XLogP-1.06
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.11
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-aminobut-2-yn-1-ol?
The IUPAC name of 4-aminobut-2-yn-1-ol (CID 12707110) is 4-aminobut-2-yn-1-ol.
What is the SMILES notation for 4-aminobut-2-yn-1-ol?
The canonical SMILES for 4-aminobut-2-yn-1-ol is NCC#CCO.
What is the InChIKey of 4-aminobut-2-yn-1-ol?
The InChIKey is CETGYTZOZAIXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO/c5-3-1-2-4-6/h6H,3-5H2.
What are the key properties of 4-aminobut-2-yn-1-ol?
4-aminobut-2-yn-1-ol has a molecular weight of 85.11 g/mol, XLogP of -1.06, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobut-2-yn-1-ol is sourced from PubChem (CID 12707110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).