3-aminohex-4-yn-3-ol

C6H11NO — CID 172783999

IUPAC3-aminohex-4-yn-3-ol
SMILESCC#CC(N)(O)CC
InChIInChI=1S/C6H11NO/c1-3-5-6(7,8)4-2/h8H,4,7H2,1-2H3
InChIKeyOQDMQCOSCCNEQI-UHFFFAOYSA-N
MW113.16 g/mol
LogP0.07
Rot. Bonds1

About 3-aminohex-4-yn-3-ol

3-aminohex-4-yn-3-ol (PubChem CID 172783999) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 3-aminohex-4-yn-3-ol.

Molecular Properties

Compound Name3-aminohex-4-yn-3-ol
PubChem CID172783999
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name3-aminohex-4-yn-3-ol
SMILESCC#CC(N)(O)CC
InChIInChI=1S/C6H11NO/c1-3-5-6(7,8)4-2/h8H,4,7H2,1-2H3
InChIKeyOQDMQCOSCCNEQI-UHFFFAOYSA-N
XLogP0.07
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-aminohex-4-yn-3-ol?
The IUPAC name of 3-aminohex-4-yn-3-ol (CID 172783999) is 3-aminohex-4-yn-3-ol.
What is the SMILES notation for 3-aminohex-4-yn-3-ol?
The canonical SMILES for 3-aminohex-4-yn-3-ol is CC#CC(N)(O)CC.
What is the InChIKey of 3-aminohex-4-yn-3-ol?
The InChIKey is OQDMQCOSCCNEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO/c1-3-5-6(7,8)4-2/h8H,4,7H2,1-2H3.
What are the key properties of 3-aminohex-4-yn-3-ol?
3-aminohex-4-yn-3-ol has a molecular weight of 113.16 g/mol, XLogP of 0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminohex-4-yn-3-ol is sourced from PubChem (CID 172783999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).