1-[2-[2-[2-(3-methylbut-2-enoxy)ethoxy]ethoxy]ethylamino]butan-1-ol

C15H31NO4 — CID 142455321

IUPAC1-[2-[2-[2-(3-methylbut-2-enoxy)ethoxy]ethoxy]ethylamino]butan-1-ol
SMILESCCCC(O)NCCOCCOCCOCC=C(C)C
InChIInChI=1S/C15H31NO4/c1-4-5-15(17)16-7-9-19-11-13-20-12-10-18-8-6-14(2)3/h6,15-17H,4-5,7-13H2,1-3H3
InChIKeyNDHCQSHPCBEYFC-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.71
Rot. Bonds14

About 1-[2-[2-[2-(3-methylbut-2-enoxy)ethoxy]ethoxy]ethylamino]butan-1-ol

1-[2-[2-[2-(3-methylbut-2-enoxy)ethoxy]ethoxy]ethylamino]butan-1-ol (PubChem CID 142455321) has the molecular formula C15H31NO4 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[2-[2-[2-(3-methylbut-2-enoxy)ethoxy]ethoxy]ethylamino]butan-1-ol.

Molecular Properties

Compound Name1-[2-[2-[2-(3-methylbut-2-enoxy)ethoxy]ethoxy]ethylamino]butan-1-ol
PubChem CID142455321
Molecular FormulaC15H31NO4
Molecular Weight289.42 g/mol
Exact Mass289.23
IUPAC Name1-[2-[2-[2-(3-methylbut-2-enoxy)ethoxy]ethoxy]ethylamino]butan-1-ol
SMILESCCCC(O)NCCOCCOCCOCC=C(C)C
InChIInChI=1S/C15H31NO4/c1-4-5-15(17)16-7-9-19-11-13-20-12-10-18-8-6-14(2)3/h6,15-17H,4-5,7-13H2,1-3H3
InChIKeyNDHCQSHPCBEYFC-UHFFFAOYSA-N
XLogP1.71
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

4-[2-(2-Methylprop-2-enoxy)ethylamino]butan-1-ol
CID 114467080

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(3-methylbut-2-enoxy)ethoxy]ethoxy]ethylamino]butan-1-ol?
The IUPAC name of 1-[2-[2-[2-(3-methylbut-2-enoxy)ethoxy]ethoxy]ethylamino]butan-1-ol (CID 142455321) is 1-[2-[2-[2-(3-methylbut-2-enoxy)ethoxy]ethoxy]ethylamino]butan-1-ol.
What is the SMILES notation for 1-[2-[2-[2-(3-methylbut-2-enoxy)ethoxy]ethoxy]ethylamino]butan-1-ol?
The canonical SMILES for 1-[2-[2-[2-(3-methylbut-2-enoxy)ethoxy]ethoxy]ethylamino]butan-1-ol is CCCC(O)NCCOCCOCCOCC=C(C)C.
What is the InChIKey of 1-[2-[2-[2-(3-methylbut-2-enoxy)ethoxy]ethoxy]ethylamino]butan-1-ol?
The InChIKey is NDHCQSHPCBEYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO4/c1-4-5-15(17)16-7-9-19-11-13-20-12-10-18-8-6-14(2)3/h6,15-17H,4-5,7-13H2,1-3H3.
What are the key properties of 1-[2-[2-[2-(3-methylbut-2-enoxy)ethoxy]ethoxy]ethylamino]butan-1-ol?
1-[2-[2-[2-(3-methylbut-2-enoxy)ethoxy]ethoxy]ethylamino]butan-1-ol has a molecular weight of 289.42 g/mol, XLogP of 1.71, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(3-methylbut-2-enoxy)ethoxy]ethoxy]ethylamino]butan-1-ol is sourced from PubChem (CID 142455321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).