2-[2-(2-methoxyethoxy)ethyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine

C13H27NO3 — CID 102641656

IUPAC2-[2-(2-methoxyethoxy)ethyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine
SMILESC=CC(C)(CCOCCOC)CNCCOC
InChIInChI=1S/C13H27NO3/c1-5-13(2,12-14-7-9-15-3)6-8-17-11-10-16-4/h5,14H,1,6-12H2,2-4H3
InChIKeyUPXMMZPBSJQXTQ-UHFFFAOYSA-N
MW245.36 g/mol
LogP1.47
Rot. Bonds12

About 2-[2-(2-methoxyethoxy)ethyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine

2-[2-(2-methoxyethoxy)ethyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine (PubChem CID 102641656) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine
PubChem CID102641656
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name2-[2-(2-methoxyethoxy)ethyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine
SMILESC=CC(C)(CCOCCOC)CNCCOC
InChIInChI=1S/C13H27NO3/c1-5-13(2,12-14-7-9-15-3)6-8-17-11-10-16-4/h5,14H,1,6-12H2,2-4H3
InChIKeyUPXMMZPBSJQXTQ-UHFFFAOYSA-N
XLogP1.47
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[2-(2-methoxyethoxy)ethyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine (CID 102641656) is 2-[2-(2-methoxyethoxy)ethyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine is C=CC(C)(CCOCCOC)CNCCOC.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine?
The InChIKey is UPXMMZPBSJQXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-5-13(2,12-14-7-9-15-3)6-8-17-11-10-16-4/h5,14H,1,6-12H2,2-4H3.
What are the key properties of 2-[2-(2-methoxyethoxy)ethyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine?
2-[2-(2-methoxyethoxy)ethyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine has a molecular weight of 245.36 g/mol, XLogP of 1.47, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine is sourced from PubChem (CID 102641656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).