3-N'-(2-methylpentan-2-yl)-3-N-(oxiran-2-yl)pentane-3,3-diamine

C13H28N2O — CID 155236663

IUPAC3-N'-(2-methylpentan-2-yl)-3-N-(oxiran-2-yl)pentane-3,3-diamine
SMILESCCCC(C)(C)NC(CC)(CC)NC1CO1
InChIInChI=1S/C13H28N2O/c1-6-9-12(4,5)15-13(7-2,8-3)14-11-10-16-11/h11,14-15H,6-10H2,1-5H3
InChIKeyHSSLYNGZYWCWOD-UHFFFAOYSA-N
MW228.38 g/mol
LogP2.62
Rot. Bonds8

About 3-N'-(2-methylpentan-2-yl)-3-N-(oxiran-2-yl)pentane-3,3-diamine

3-N'-(2-methylpentan-2-yl)-3-N-(oxiran-2-yl)pentane-3,3-diamine (PubChem CID 155236663) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-N'-(2-methylpentan-2-yl)-3-N-(oxiran-2-yl)pentane-3,3-diamine.

Molecular Properties

Compound Name3-N'-(2-methylpentan-2-yl)-3-N-(oxiran-2-yl)pentane-3,3-diamine
PubChem CID155236663
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name3-N'-(2-methylpentan-2-yl)-3-N-(oxiran-2-yl)pentane-3,3-diamine
SMILESCCCC(C)(C)NC(CC)(CC)NC1CO1
InChIInChI=1S/C13H28N2O/c1-6-9-12(4,5)15-13(7-2,8-3)14-11-10-16-11/h11,14-15H,6-10H2,1-5H3
InChIKeyHSSLYNGZYWCWOD-UHFFFAOYSA-N
XLogP2.62
TPSA36.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N'-(2-methylpentan-2-yl)-3-N-(oxiran-2-yl)pentane-3,3-diamine?
The IUPAC name of 3-N'-(2-methylpentan-2-yl)-3-N-(oxiran-2-yl)pentane-3,3-diamine (CID 155236663) is 3-N'-(2-methylpentan-2-yl)-3-N-(oxiran-2-yl)pentane-3,3-diamine.
What is the SMILES notation for 3-N'-(2-methylpentan-2-yl)-3-N-(oxiran-2-yl)pentane-3,3-diamine?
The canonical SMILES for 3-N'-(2-methylpentan-2-yl)-3-N-(oxiran-2-yl)pentane-3,3-diamine is CCCC(C)(C)NC(CC)(CC)NC1CO1.
What is the InChIKey of 3-N'-(2-methylpentan-2-yl)-3-N-(oxiran-2-yl)pentane-3,3-diamine?
The InChIKey is HSSLYNGZYWCWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-6-9-12(4,5)15-13(7-2,8-3)14-11-10-16-11/h11,14-15H,6-10H2,1-5H3.
What are the key properties of 3-N'-(2-methylpentan-2-yl)-3-N-(oxiran-2-yl)pentane-3,3-diamine?
3-N'-(2-methylpentan-2-yl)-3-N-(oxiran-2-yl)pentane-3,3-diamine has a molecular weight of 228.38 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N'-(2-methylpentan-2-yl)-3-N-(oxiran-2-yl)pentane-3,3-diamine is sourced from PubChem (CID 155236663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).