3-[2-(3,3-dimethylbutoxy)-2-methylpropyl]oxiran-2-amine

C12H25NO2 — CID 155444682

IUPAC3-[2-(3,3-dimethylbutoxy)-2-methylpropyl]oxiran-2-amine
SMILESCC(C)(C)CCOC(C)(C)CC1OC1N
InChIInChI=1S/C12H25NO2/c1-11(2,3)6-7-14-12(4,5)8-9-10(13)15-9/h9-10H,6-8,13H2,1-5H3
InChIKeyBACLIWJBYSHISI-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.29
Rot. Bonds5

About 3-[2-(3,3-dimethylbutoxy)-2-methylpropyl]oxiran-2-amine

3-[2-(3,3-dimethylbutoxy)-2-methylpropyl]oxiran-2-amine (PubChem CID 155444682) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 3-[2-(3,3-dimethylbutoxy)-2-methylpropyl]oxiran-2-amine.

Molecular Properties

Compound Name3-[2-(3,3-dimethylbutoxy)-2-methylpropyl]oxiran-2-amine
PubChem CID155444682
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name3-[2-(3,3-dimethylbutoxy)-2-methylpropyl]oxiran-2-amine
SMILESCC(C)(C)CCOC(C)(C)CC1OC1N
InChIInChI=1S/C12H25NO2/c1-11(2,3)6-7-14-12(4,5)8-9-10(13)15-9/h9-10H,6-8,13H2,1-5H3
InChIKeyBACLIWJBYSHISI-UHFFFAOYSA-N
XLogP2.29
TPSA47.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,3-dimethylbutoxy)-2-methylpropyl]oxiran-2-amine?
The IUPAC name of 3-[2-(3,3-dimethylbutoxy)-2-methylpropyl]oxiran-2-amine (CID 155444682) is 3-[2-(3,3-dimethylbutoxy)-2-methylpropyl]oxiran-2-amine.
What is the SMILES notation for 3-[2-(3,3-dimethylbutoxy)-2-methylpropyl]oxiran-2-amine?
The canonical SMILES for 3-[2-(3,3-dimethylbutoxy)-2-methylpropyl]oxiran-2-amine is CC(C)(C)CCOC(C)(C)CC1OC1N.
What is the InChIKey of 3-[2-(3,3-dimethylbutoxy)-2-methylpropyl]oxiran-2-amine?
The InChIKey is BACLIWJBYSHISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-11(2,3)6-7-14-12(4,5)8-9-10(13)15-9/h9-10H,6-8,13H2,1-5H3.
What are the key properties of 3-[2-(3,3-dimethylbutoxy)-2-methylpropyl]oxiran-2-amine?
3-[2-(3,3-dimethylbutoxy)-2-methylpropyl]oxiran-2-amine has a molecular weight of 215.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,3-dimethylbutoxy)-2-methylpropyl]oxiran-2-amine is sourced from PubChem (CID 155444682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).