4-[[3-(but-3-enylamino)-2-hydroxypropyl]amino]-1-ethoxybutan-2-ol

C13H28N2O3 — CID 156545464

IUPAC4-[[3-(but-3-enylamino)-2-hydroxypropyl]amino]-1-ethoxybutan-2-ol
SMILESC=CCCNCC(O)CNCCC(O)COCC
InChIInChI=1S/C13H28N2O3/c1-3-5-7-14-9-13(17)10-15-8-6-12(16)11-18-4-2/h3,12-17H,1,4-11H2,2H3
InChIKeyYNSCMVOUWFOEOP-UHFFFAOYSA-N
MW260.38 g/mol
LogP-0.11
Rot. Bonds13

About 4-[[3-(but-3-enylamino)-2-hydroxypropyl]amino]-1-ethoxybutan-2-ol

4-[[3-(but-3-enylamino)-2-hydroxypropyl]amino]-1-ethoxybutan-2-ol (PubChem CID 156545464) has the molecular formula C13H28N2O3 and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-[[3-(but-3-enylamino)-2-hydroxypropyl]amino]-1-ethoxybutan-2-ol.

Molecular Properties

Compound Name4-[[3-(but-3-enylamino)-2-hydroxypropyl]amino]-1-ethoxybutan-2-ol
PubChem CID156545464
Molecular FormulaC13H28N2O3
Molecular Weight260.38 g/mol
Exact Mass260.21
IUPAC Name4-[[3-(but-3-enylamino)-2-hydroxypropyl]amino]-1-ethoxybutan-2-ol
SMILESC=CCCNCC(O)CNCCC(O)COCC
InChIInChI=1S/C13H28N2O3/c1-3-5-7-14-9-13(17)10-15-8-6-12(16)11-18-4-2/h3,12-17H,1,4-11H2,2H3
InChIKeyYNSCMVOUWFOEOP-UHFFFAOYSA-N
XLogP-0.11
TPSA73.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 4-[[3-(but-3-enylamino)-2-hydroxypropyl]amino]-1-ethoxybutan-2-ol?
The IUPAC name of 4-[[3-(but-3-enylamino)-2-hydroxypropyl]amino]-1-ethoxybutan-2-ol (CID 156545464) is 4-[[3-(but-3-enylamino)-2-hydroxypropyl]amino]-1-ethoxybutan-2-ol.
What is the SMILES notation for 4-[[3-(but-3-enylamino)-2-hydroxypropyl]amino]-1-ethoxybutan-2-ol?
The canonical SMILES for 4-[[3-(but-3-enylamino)-2-hydroxypropyl]amino]-1-ethoxybutan-2-ol is C=CCCNCC(O)CNCCC(O)COCC.
What is the InChIKey of 4-[[3-(but-3-enylamino)-2-hydroxypropyl]amino]-1-ethoxybutan-2-ol?
The InChIKey is YNSCMVOUWFOEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O3/c1-3-5-7-14-9-13(17)10-15-8-6-12(16)11-18-4-2/h3,12-17H,1,4-11H2,2H3.
What are the key properties of 4-[[3-(but-3-enylamino)-2-hydroxypropyl]amino]-1-ethoxybutan-2-ol?
4-[[3-(but-3-enylamino)-2-hydroxypropyl]amino]-1-ethoxybutan-2-ol has a molecular weight of 260.38 g/mol, XLogP of -0.11, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(but-3-enylamino)-2-hydroxypropyl]amino]-1-ethoxybutan-2-ol is sourced from PubChem (CID 156545464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).