N-(5-iodo-2,4,4-trimethylpentan-2-yl)-3-propan-2-yloxiran-2-amine

C13H26INO — CID 137390441

IUPACN-(5-iodo-2,4,4-trimethylpentan-2-yl)-3-propan-2-yloxiran-2-amine
SMILESCC(C)C1OC1NC(C)(C)CC(C)(C)CI
InChIInChI=1S/C13H26INO/c1-9(2)10-11(16-10)15-13(5,6)7-12(3,4)8-14/h9-11,15H,7-8H2,1-6H3
InChIKeyLEVBFSXCJYYNPO-UHFFFAOYSA-N
MW339.26 g/mol
LogP3.59
Rot. Bonds6

About N-(5-iodo-2,4,4-trimethylpentan-2-yl)-3-propan-2-yloxiran-2-amine

N-(5-iodo-2,4,4-trimethylpentan-2-yl)-3-propan-2-yloxiran-2-amine (PubChem CID 137390441) has the molecular formula C13H26INO and a molecular weight of 339.26 g/mol. Its IUPAC name is N-(5-iodo-2,4,4-trimethylpentan-2-yl)-3-propan-2-yloxiran-2-amine.

Molecular Properties

Compound NameN-(5-iodo-2,4,4-trimethylpentan-2-yl)-3-propan-2-yloxiran-2-amine
PubChem CID137390441
Molecular FormulaC13H26INO
Molecular Weight339.26 g/mol
Exact Mass339.11
IUPAC NameN-(5-iodo-2,4,4-trimethylpentan-2-yl)-3-propan-2-yloxiran-2-amine
SMILESCC(C)C1OC1NC(C)(C)CC(C)(C)CI
InChIInChI=1S/C13H26INO/c1-9(2)10-11(16-10)15-13(5,6)7-12(3,4)8-14/h9-11,15H,7-8H2,1-6H3
InChIKeyLEVBFSXCJYYNPO-UHFFFAOYSA-N
XLogP3.59
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-iodo-2,4,4-trimethylpentan-2-yl)-3-propan-2-yloxiran-2-amine?
The IUPAC name of N-(5-iodo-2,4,4-trimethylpentan-2-yl)-3-propan-2-yloxiran-2-amine (CID 137390441) is N-(5-iodo-2,4,4-trimethylpentan-2-yl)-3-propan-2-yloxiran-2-amine.
What is the SMILES notation for N-(5-iodo-2,4,4-trimethylpentan-2-yl)-3-propan-2-yloxiran-2-amine?
The canonical SMILES for N-(5-iodo-2,4,4-trimethylpentan-2-yl)-3-propan-2-yloxiran-2-amine is CC(C)C1OC1NC(C)(C)CC(C)(C)CI.
What is the InChIKey of N-(5-iodo-2,4,4-trimethylpentan-2-yl)-3-propan-2-yloxiran-2-amine?
The InChIKey is LEVBFSXCJYYNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26INO/c1-9(2)10-11(16-10)15-13(5,6)7-12(3,4)8-14/h9-11,15H,7-8H2,1-6H3.
What are the key properties of N-(5-iodo-2,4,4-trimethylpentan-2-yl)-3-propan-2-yloxiran-2-amine?
N-(5-iodo-2,4,4-trimethylpentan-2-yl)-3-propan-2-yloxiran-2-amine has a molecular weight of 339.26 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-iodo-2,4,4-trimethylpentan-2-yl)-3-propan-2-yloxiran-2-amine is sourced from PubChem (CID 137390441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).