N-ethyl-3-(2,4,4-trimethylpentan-2-yl)oxiran-2-amine

C12H25NO — CID 166730050

IUPACN-ethyl-3-(2,4,4-trimethylpentan-2-yl)oxiran-2-amine
SMILESCCNC1OC1C(C)(C)CC(C)(C)C
InChIInChI=1S/C12H25NO/c1-7-13-10-9(14-10)12(5,6)8-11(2,3)4/h9-10,13H,7-8H2,1-6H3
InChIKeyIRFGBHQPAFYBNJ-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.78
Rot. Bonds4

About N-ethyl-3-(2,4,4-trimethylpentan-2-yl)oxiran-2-amine

N-ethyl-3-(2,4,4-trimethylpentan-2-yl)oxiran-2-amine (PubChem CID 166730050) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is N-ethyl-3-(2,4,4-trimethylpentan-2-yl)oxiran-2-amine.

Molecular Properties

Compound NameN-ethyl-3-(2,4,4-trimethylpentan-2-yl)oxiran-2-amine
PubChem CID166730050
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC NameN-ethyl-3-(2,4,4-trimethylpentan-2-yl)oxiran-2-amine
SMILESCCNC1OC1C(C)(C)CC(C)(C)C
InChIInChI=1S/C12H25NO/c1-7-13-10-9(14-10)12(5,6)8-11(2,3)4/h9-10,13H,7-8H2,1-6H3
InChIKeyIRFGBHQPAFYBNJ-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
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 N-ethyl-3-(2,4,4-trimethylpentan-2-yl)oxiran-2-amine?
The IUPAC name of N-ethyl-3-(2,4,4-trimethylpentan-2-yl)oxiran-2-amine (CID 166730050) is N-ethyl-3-(2,4,4-trimethylpentan-2-yl)oxiran-2-amine.
What is the SMILES notation for N-ethyl-3-(2,4,4-trimethylpentan-2-yl)oxiran-2-amine?
The canonical SMILES for N-ethyl-3-(2,4,4-trimethylpentan-2-yl)oxiran-2-amine is CCNC1OC1C(C)(C)CC(C)(C)C.
What is the InChIKey of N-ethyl-3-(2,4,4-trimethylpentan-2-yl)oxiran-2-amine?
The InChIKey is IRFGBHQPAFYBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO/c1-7-13-10-9(14-10)12(5,6)8-11(2,3)4/h9-10,13H,7-8H2,1-6H3.
What are the key properties of N-ethyl-3-(2,4,4-trimethylpentan-2-yl)oxiran-2-amine?
N-ethyl-3-(2,4,4-trimethylpentan-2-yl)oxiran-2-amine has a molecular weight of 199.34 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(2,4,4-trimethylpentan-2-yl)oxiran-2-amine is sourced from PubChem (CID 166730050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).