1-[3-(3-hydroxypropoxy)propylamino]but-3-en-1-ol

C10H21NO3 — CID 139439293

IUPAC1-[3-(3-hydroxypropoxy)propylamino]but-3-en-1-ol
SMILESC=CCC(O)NCCCOCCCO
InChIInChI=1S/C10H21NO3/c1-2-5-10(13)11-6-3-8-14-9-4-7-12/h2,10-13H,1,3-9H2
InChIKeyPDUSIFHTZBAQHS-UHFFFAOYSA-N
MW203.28 g/mol
LogP0.26
Rot. Bonds10

About 1-[3-(3-hydroxypropoxy)propylamino]but-3-en-1-ol

1-[3-(3-hydroxypropoxy)propylamino]but-3-en-1-ol (PubChem CID 139439293) has the molecular formula C10H21NO3 and a molecular weight of 203.28 g/mol. Its IUPAC name is 1-[3-(3-hydroxypropoxy)propylamino]but-3-en-1-ol.

Molecular Properties

Compound Name1-[3-(3-hydroxypropoxy)propylamino]but-3-en-1-ol
PubChem CID139439293
Molecular FormulaC10H21NO3
Molecular Weight203.28 g/mol
Exact Mass203.15
IUPAC Name1-[3-(3-hydroxypropoxy)propylamino]but-3-en-1-ol
SMILESC=CCC(O)NCCCOCCCO
InChIInChI=1S/C10H21NO3/c1-2-5-10(13)11-6-3-8-14-9-4-7-12/h2,10-13H,1,3-9H2
InChIKeyPDUSIFHTZBAQHS-UHFFFAOYSA-N
XLogP0.26
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-hydroxypropoxy)propylamino]but-3-en-1-ol?
The IUPAC name of 1-[3-(3-hydroxypropoxy)propylamino]but-3-en-1-ol (CID 139439293) is 1-[3-(3-hydroxypropoxy)propylamino]but-3-en-1-ol.
What is the SMILES notation for 1-[3-(3-hydroxypropoxy)propylamino]but-3-en-1-ol?
The canonical SMILES for 1-[3-(3-hydroxypropoxy)propylamino]but-3-en-1-ol is C=CCC(O)NCCCOCCCO.
What is the InChIKey of 1-[3-(3-hydroxypropoxy)propylamino]but-3-en-1-ol?
The InChIKey is PDUSIFHTZBAQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3/c1-2-5-10(13)11-6-3-8-14-9-4-7-12/h2,10-13H,1,3-9H2.
What are the key properties of 1-[3-(3-hydroxypropoxy)propylamino]but-3-en-1-ol?
1-[3-(3-hydroxypropoxy)propylamino]but-3-en-1-ol has a molecular weight of 203.28 g/mol, XLogP of 0.26, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-hydroxypropoxy)propylamino]but-3-en-1-ol is sourced from PubChem (CID 139439293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).