3-tert-butyl-N-(3-methylpentan-3-yl)oxiran-2-amine

C12H25NO — CID 90916969

IUPAC3-tert-butyl-N-(3-methylpentan-3-yl)oxiran-2-amine
SMILESCCC(C)(CC)NC1OC1C(C)(C)C
InChIInChI=1S/C12H25NO/c1-7-12(6,8-2)13-10-9(14-10)11(3,4)5/h9-10,13H,7-8H2,1-6H3
InChIKeyHQPCZDVRHZCSCH-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.93
Rot. Bonds4

About 3-tert-butyl-N-(3-methylpentan-3-yl)oxiran-2-amine

3-tert-butyl-N-(3-methylpentan-3-yl)oxiran-2-amine (PubChem CID 90916969) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is 3-tert-butyl-N-(3-methylpentan-3-yl)oxiran-2-amine.

Molecular Properties

Compound Name3-tert-butyl-N-(3-methylpentan-3-yl)oxiran-2-amine
PubChem CID90916969
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name3-tert-butyl-N-(3-methylpentan-3-yl)oxiran-2-amine
SMILESCCC(C)(CC)NC1OC1C(C)(C)C
InChIInChI=1S/C12H25NO/c1-7-12(6,8-2)13-10-9(14-10)11(3,4)5/h9-10,13H,7-8H2,1-6H3
InChIKeyHQPCZDVRHZCSCH-UHFFFAOYSA-N
XLogP2.93
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-tert-butyl-N-(3-methylpentan-3-yl)oxiran-2-amine?
The IUPAC name of 3-tert-butyl-N-(3-methylpentan-3-yl)oxiran-2-amine (CID 90916969) is 3-tert-butyl-N-(3-methylpentan-3-yl)oxiran-2-amine.
What is the SMILES notation for 3-tert-butyl-N-(3-methylpentan-3-yl)oxiran-2-amine?
The canonical SMILES for 3-tert-butyl-N-(3-methylpentan-3-yl)oxiran-2-amine is CCC(C)(CC)NC1OC1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-N-(3-methylpentan-3-yl)oxiran-2-amine?
The InChIKey is HQPCZDVRHZCSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO/c1-7-12(6,8-2)13-10-9(14-10)11(3,4)5/h9-10,13H,7-8H2,1-6H3.
What are the key properties of 3-tert-butyl-N-(3-methylpentan-3-yl)oxiran-2-amine?
3-tert-butyl-N-(3-methylpentan-3-yl)oxiran-2-amine has a molecular weight of 199.34 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(3-methylpentan-3-yl)oxiran-2-amine is sourced from PubChem (CID 90916969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).