4-[5-(2,2-dimethylpropyl)oxolan-3-yl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine

C18H37NO2 — CID 139524596

IUPAC4-[5-(2,2-dimethylpropyl)oxolan-3-yl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine
SMILESCOCCNCCC(C)(C)CC1COC(CC(C)(C)C)C1
InChIInChI=1S/C18H37NO2/c1-17(2,3)13-16-11-15(14-21-16)12-18(4,5)7-8-19-9-10-20-6/h15-16,19H,7-14H2,1-6H3
InChIKeyJAFNHZRPODKSNV-UHFFFAOYSA-N
MW299.50 g/mol
LogP3.87
Rot. Bonds9

About 4-[5-(2,2-dimethylpropyl)oxolan-3-yl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine

4-[5-(2,2-dimethylpropyl)oxolan-3-yl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine (PubChem CID 139524596) has the molecular formula C18H37NO2 and a molecular weight of 299.50 g/mol. Its IUPAC name is 4-[5-(2,2-dimethylpropyl)oxolan-3-yl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-[5-(2,2-dimethylpropyl)oxolan-3-yl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine
PubChem CID139524596
Molecular FormulaC18H37NO2
Molecular Weight299.50 g/mol
Exact Mass299.28
IUPAC Name4-[5-(2,2-dimethylpropyl)oxolan-3-yl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine
SMILESCOCCNCCC(C)(C)CC1COC(CC(C)(C)C)C1
InChIInChI=1S/C18H37NO2/c1-17(2,3)13-16-11-15(14-21-16)12-18(4,5)7-8-19-9-10-20-6/h15-16,19H,7-14H2,1-6H3
InChIKeyJAFNHZRPODKSNV-UHFFFAOYSA-N
XLogP3.87
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,2-dimethylpropyl)oxolan-3-yl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine?
The IUPAC name of 4-[5-(2,2-dimethylpropyl)oxolan-3-yl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine (CID 139524596) is 4-[5-(2,2-dimethylpropyl)oxolan-3-yl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine.
What is the SMILES notation for 4-[5-(2,2-dimethylpropyl)oxolan-3-yl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine?
The canonical SMILES for 4-[5-(2,2-dimethylpropyl)oxolan-3-yl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine is COCCNCCC(C)(C)CC1COC(CC(C)(C)C)C1.
What is the InChIKey of 4-[5-(2,2-dimethylpropyl)oxolan-3-yl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine?
The InChIKey is JAFNHZRPODKSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO2/c1-17(2,3)13-16-11-15(14-21-16)12-18(4,5)7-8-19-9-10-20-6/h15-16,19H,7-14H2,1-6H3.
What are the key properties of 4-[5-(2,2-dimethylpropyl)oxolan-3-yl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine?
4-[5-(2,2-dimethylpropyl)oxolan-3-yl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine has a molecular weight of 299.50 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,2-dimethylpropyl)oxolan-3-yl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 139524596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).