ethanol;1-(methylamino)pent-4-en-2-ol

C8H19NO2 — CID 88659962

IUPACethanol;1-(methylamino)pent-4-en-2-ol
SMILESC=CCC(O)CNC.CCO
InChIInChI=1S/C6H13NO.C2H6O/c1-3-4-6(8)5-7-2;1-2-3/h3,6-8H,1,4-5H2,2H3;3H,2H2,1H3
InChIKeyZQNWNUIVECDOJB-UHFFFAOYSA-N
MW161.24 g/mol
LogP0.14
Rot. Bonds4

About ethanol;1-(methylamino)pent-4-en-2-ol

ethanol;1-(methylamino)pent-4-en-2-ol (PubChem CID 88659962) has the molecular formula C8H19NO2 and a molecular weight of 161.24 g/mol. Its IUPAC name is ethanol;1-(methylamino)pent-4-en-2-ol.

Molecular Properties

Compound Nameethanol;1-(methylamino)pent-4-en-2-ol
PubChem CID88659962
Molecular FormulaC8H19NO2
Molecular Weight161.24 g/mol
Exact Mass161.14
IUPAC Nameethanol;1-(methylamino)pent-4-en-2-ol
SMILESC=CCC(O)CNC.CCO
InChIInChI=1S/C6H13NO.C2H6O/c1-3-4-6(8)5-7-2;1-2-3/h3,6-8H,1,4-5H2,2H3;3H,2H2,1H3
InChIKeyZQNWNUIVECDOJB-UHFFFAOYSA-N
XLogP0.14
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.24
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanol;1-(methylamino)pent-4-en-2-ol?
The IUPAC name of ethanol;1-(methylamino)pent-4-en-2-ol (CID 88659962) is ethanol;1-(methylamino)pent-4-en-2-ol.
What is the SMILES notation for ethanol;1-(methylamino)pent-4-en-2-ol?
The canonical SMILES for ethanol;1-(methylamino)pent-4-en-2-ol is C=CCC(O)CNC.CCO.
What is the InChIKey of ethanol;1-(methylamino)pent-4-en-2-ol?
The InChIKey is ZQNWNUIVECDOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO.C2H6O/c1-3-4-6(8)5-7-2;1-2-3/h3,6-8H,1,4-5H2,2H3;3H,2H2,1H3.
What are the key properties of ethanol;1-(methylamino)pent-4-en-2-ol?
ethanol;1-(methylamino)pent-4-en-2-ol has a molecular weight of 161.24 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;1-(methylamino)pent-4-en-2-ol is sourced from PubChem (CID 88659962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).