1-(2-hydroxyethoxy)-4-(prop-2-enylamino)butan-2-ol

C9H19NO3 — CID 141431274

IUPAC1-(2-hydroxyethoxy)-4-(prop-2-enylamino)butan-2-ol
SMILESC=CCNCCC(O)COCCO
InChIInChI=1S/C9H19NO3/c1-2-4-10-5-3-9(12)8-13-7-6-11/h2,9-12H,1,3-8H2
InChIKeyATIUBVFKVOILKI-UHFFFAOYSA-N
MW189.25 g/mol
LogP-0.48
Rot. Bonds9

About 1-(2-hydroxyethoxy)-4-(prop-2-enylamino)butan-2-ol

1-(2-hydroxyethoxy)-4-(prop-2-enylamino)butan-2-ol (PubChem CID 141431274) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is 1-(2-hydroxyethoxy)-4-(prop-2-enylamino)butan-2-ol.

Molecular Properties

Compound Name1-(2-hydroxyethoxy)-4-(prop-2-enylamino)butan-2-ol
PubChem CID141431274
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name1-(2-hydroxyethoxy)-4-(prop-2-enylamino)butan-2-ol
SMILESC=CCNCCC(O)COCCO
InChIInChI=1S/C9H19NO3/c1-2-4-10-5-3-9(12)8-13-7-6-11/h2,9-12H,1,3-8H2
InChIKeyATIUBVFKVOILKI-UHFFFAOYSA-N
XLogP-0.48
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethoxy)-4-(prop-2-enylamino)butan-2-ol?
The IUPAC name of 1-(2-hydroxyethoxy)-4-(prop-2-enylamino)butan-2-ol (CID 141431274) is 1-(2-hydroxyethoxy)-4-(prop-2-enylamino)butan-2-ol.
What is the SMILES notation for 1-(2-hydroxyethoxy)-4-(prop-2-enylamino)butan-2-ol?
The canonical SMILES for 1-(2-hydroxyethoxy)-4-(prop-2-enylamino)butan-2-ol is C=CCNCCC(O)COCCO.
What is the InChIKey of 1-(2-hydroxyethoxy)-4-(prop-2-enylamino)butan-2-ol?
The InChIKey is ATIUBVFKVOILKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-2-4-10-5-3-9(12)8-13-7-6-11/h2,9-12H,1,3-8H2.
What are the key properties of 1-(2-hydroxyethoxy)-4-(prop-2-enylamino)butan-2-ol?
1-(2-hydroxyethoxy)-4-(prop-2-enylamino)butan-2-ol has a molecular weight of 189.25 g/mol, XLogP of -0.48, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethoxy)-4-(prop-2-enylamino)butan-2-ol is sourced from PubChem (CID 141431274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).