1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxypropyl)amino]but-3-en-2-ol

C13H28N2O4 — CID 90943339

IUPAC1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxypropyl)amino]but-3-en-2-ol
SMILESC=CC(O)CN(CCOCCOCCN)CC(C)O
InChIInChI=1S/C13H28N2O4/c1-3-13(17)11-15(10-12(2)16)5-7-19-9-8-18-6-4-14/h3,12-13,16-17H,1,4-11,14H2,2H3
InChIKeyMZFDGWSXWWJMCC-UHFFFAOYSA-N
MW276.38 g/mol
LogP-0.79
Rot. Bonds13

About 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxypropyl)amino]but-3-en-2-ol

1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxypropyl)amino]but-3-en-2-ol (PubChem CID 90943339) has the molecular formula C13H28N2O4 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxypropyl)amino]but-3-en-2-ol.

Molecular Properties

Compound Name1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxypropyl)amino]but-3-en-2-ol
PubChem CID90943339
Molecular FormulaC13H28N2O4
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxypropyl)amino]but-3-en-2-ol
SMILESC=CC(O)CN(CCOCCOCCN)CC(C)O
InChIInChI=1S/C13H28N2O4/c1-3-13(17)11-15(10-12(2)16)5-7-19-9-8-18-6-4-14/h3,12-13,16-17H,1,4-11,14H2,2H3
InChIKeyMZFDGWSXWWJMCC-UHFFFAOYSA-N
XLogP-0.79
TPSA88.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(2-Hydroxybut-3-enylamino)ethoxy]ethoxymethylamino]butan-2-ol
CID 88999729
1-[2-[2-[2-(2-Hydroxybut-3-enylamino)ethoxy]ethoxy]ethylamino]butan-2-ol
CID 91024660
1-[2-[2-[2-[2-Hydroxybut-3-enyl(2-hydroxypropyl)amino]ethoxy]ethoxy]ethylamino]-3,3-dimethylbutan-2-ol
CID 91036586
1-(2-But-3-enoxyethylamino)-3-(2-ethoxyethoxy)propan-2-ol
CID 106401366
1-(2-But-3-enoxyethylamino)-3-(2-butoxyethoxy)propan-2-ol
CID 106401371
1-(2-But-3-enoxyethylamino)-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 106401496
1-(2-But-3-enoxyethylamino)-3-(dimethylamino)propan-2-ol
CID 106401671
1-(2-But-3-enoxyethylamino)-3-(2-methoxyethoxy)propan-2-ol
CID 106401803
1-(2-But-3-enoxyethylamino)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 114184076
1-(2-But-3-enoxyethylamino)-3-(diethylamino)propan-2-ol
CID 114184079

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxypropyl)amino]but-3-en-2-ol?
The IUPAC name of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxypropyl)amino]but-3-en-2-ol (CID 90943339) is 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxypropyl)amino]but-3-en-2-ol.
What is the SMILES notation for 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxypropyl)amino]but-3-en-2-ol?
The canonical SMILES for 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxypropyl)amino]but-3-en-2-ol is C=CC(O)CN(CCOCCOCCN)CC(C)O.
What is the InChIKey of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxypropyl)amino]but-3-en-2-ol?
The InChIKey is MZFDGWSXWWJMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O4/c1-3-13(17)11-15(10-12(2)16)5-7-19-9-8-18-6-4-14/h3,12-13,16-17H,1,4-11,14H2,2H3.
What are the key properties of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxypropyl)amino]but-3-en-2-ol?
1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxypropyl)amino]but-3-en-2-ol has a molecular weight of 276.38 g/mol, XLogP of -0.79, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl-(2-hydroxypropyl)amino]but-3-en-2-ol is sourced from PubChem (CID 90943339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).