1-[bis(2-hydroxyethyl)amino]pent-4-en-2-ol

C9H19NO3 — CID 88660341

IUPAC1-[bis(2-hydroxyethyl)amino]pent-4-en-2-ol
SMILESC=CCC(O)CN(CCO)CCO
InChIInChI=1S/C9H19NO3/c1-2-3-9(13)8-10(4-6-11)5-7-12/h2,9,11-13H,1,3-8H2
InChIKeyDJGWEXUXRRCDPV-UHFFFAOYSA-N
MW189.25 g/mol
LogP-0.79
Rot. Bonds8

About 1-[bis(2-hydroxyethyl)amino]pent-4-en-2-ol

1-[bis(2-hydroxyethyl)amino]pent-4-en-2-ol (PubChem CID 88660341) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is 1-[bis(2-hydroxyethyl)amino]pent-4-en-2-ol.

Molecular Properties

Compound Name1-[bis(2-hydroxyethyl)amino]pent-4-en-2-ol
PubChem CID88660341
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name1-[bis(2-hydroxyethyl)amino]pent-4-en-2-ol
SMILESC=CCC(O)CN(CCO)CCO
InChIInChI=1S/C9H19NO3/c1-2-3-9(13)8-10(4-6-11)5-7-12/h2,9,11-13H,1,3-8H2
InChIKeyDJGWEXUXRRCDPV-UHFFFAOYSA-N
XLogP-0.79
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 1-[bis(2-hydroxyethyl)amino]pent-4-en-2-ol?
The IUPAC name of 1-[bis(2-hydroxyethyl)amino]pent-4-en-2-ol (CID 88660341) is 1-[bis(2-hydroxyethyl)amino]pent-4-en-2-ol.
What is the SMILES notation for 1-[bis(2-hydroxyethyl)amino]pent-4-en-2-ol?
The canonical SMILES for 1-[bis(2-hydroxyethyl)amino]pent-4-en-2-ol is C=CCC(O)CN(CCO)CCO.
What is the InChIKey of 1-[bis(2-hydroxyethyl)amino]pent-4-en-2-ol?
The InChIKey is DJGWEXUXRRCDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-2-3-9(13)8-10(4-6-11)5-7-12/h2,9,11-13H,1,3-8H2.
What are the key properties of 1-[bis(2-hydroxyethyl)amino]pent-4-en-2-ol?
1-[bis(2-hydroxyethyl)amino]pent-4-en-2-ol has a molecular weight of 189.25 g/mol, XLogP of -0.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-hydroxyethyl)amino]pent-4-en-2-ol is sourced from PubChem (CID 88660341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).