1-[2-[2-(2-hydroxybut-3-enylamino)ethoxy]ethoxymethylamino]butan-2-ol

C13H28N2O4 — CID 88999729

IUPAC1-[2-[2-(2-hydroxybut-3-enylamino)ethoxy]ethoxymethylamino]butan-2-ol
SMILESC=CC(O)CNCCOCCOCNCC(O)CC
InChIInChI=1S/C13H28N2O4/c1-3-12(16)9-14-5-6-18-7-8-19-11-15-10-13(17)4-2/h3,12-17H,1,4-11H2,2H3
InChIKeyKTTCQOVRYFRDKV-UHFFFAOYSA-N
MW276.38 g/mol
LogP-0.53
Rot. Bonds14

About 1-[2-[2-(2-hydroxybut-3-enylamino)ethoxy]ethoxymethylamino]butan-2-ol

1-[2-[2-(2-hydroxybut-3-enylamino)ethoxy]ethoxymethylamino]butan-2-ol (PubChem CID 88999729) has the molecular formula C13H28N2O4 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[2-[2-(2-hydroxybut-3-enylamino)ethoxy]ethoxymethylamino]butan-2-ol.

Molecular Properties

Compound Name1-[2-[2-(2-hydroxybut-3-enylamino)ethoxy]ethoxymethylamino]butan-2-ol
PubChem CID88999729
Molecular FormulaC13H28N2O4
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name1-[2-[2-(2-hydroxybut-3-enylamino)ethoxy]ethoxymethylamino]butan-2-ol
SMILESC=CC(O)CNCCOCCOCNCC(O)CC
InChIInChI=1S/C13H28N2O4/c1-3-12(16)9-14-5-6-18-7-8-19-11-15-10-13(17)4-2/h3,12-17H,1,4-11H2,2H3
InChIKeyKTTCQOVRYFRDKV-UHFFFAOYSA-N
XLogP-0.53
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[2-[2-(2-hydroxybut-3-enylamino)ethoxy]ethoxymethylamino]butan-2-ol?
The IUPAC name of 1-[2-[2-(2-hydroxybut-3-enylamino)ethoxy]ethoxymethylamino]butan-2-ol (CID 88999729) is 1-[2-[2-(2-hydroxybut-3-enylamino)ethoxy]ethoxymethylamino]butan-2-ol.
What is the SMILES notation for 1-[2-[2-(2-hydroxybut-3-enylamino)ethoxy]ethoxymethylamino]butan-2-ol?
The canonical SMILES for 1-[2-[2-(2-hydroxybut-3-enylamino)ethoxy]ethoxymethylamino]butan-2-ol is C=CC(O)CNCCOCCOCNCC(O)CC.
What is the InChIKey of 1-[2-[2-(2-hydroxybut-3-enylamino)ethoxy]ethoxymethylamino]butan-2-ol?
The InChIKey is KTTCQOVRYFRDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O4/c1-3-12(16)9-14-5-6-18-7-8-19-11-15-10-13(17)4-2/h3,12-17H,1,4-11H2,2H3.
What are the key properties of 1-[2-[2-(2-hydroxybut-3-enylamino)ethoxy]ethoxymethylamino]butan-2-ol?
1-[2-[2-(2-hydroxybut-3-enylamino)ethoxy]ethoxymethylamino]butan-2-ol has a molecular weight of 276.38 g/mol, XLogP of -0.53, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-hydroxybut-3-enylamino)ethoxy]ethoxymethylamino]butan-2-ol is sourced from PubChem (CID 88999729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).