2,4-dimethyl-1,5-bis(oxiran-2-yl)-2,4-bis(oxiran-2-ylmethyl)pentane-3,3-diamine

C17H30N2O4 — CID 175809508

IUPAC2,4-dimethyl-1,5-bis(oxiran-2-yl)-2,4-bis(oxiran-2-ylmethyl)pentane-3,3-diamine
SMILESCC(CC1CO1)(CC1CO1)C(N)(N)C(C)(CC1CO1)CC1CO1
InChIInChI=1S/C17H30N2O4/c1-15(3-11-7-20-11,4-12-8-21-12)17(18,19)16(2,5-13-9-22-13)6-14-10-23-14/h11-14H,3-10,18-19H2,1-2H3
InChIKeyBKHYHBNZXLTQQE-UHFFFAOYSA-N
MW326.44 g/mol
LogP0.77
Rot. Bonds10

About 2,4-dimethyl-1,5-bis(oxiran-2-yl)-2,4-bis(oxiran-2-ylmethyl)pentane-3,3-diamine

2,4-dimethyl-1,5-bis(oxiran-2-yl)-2,4-bis(oxiran-2-ylmethyl)pentane-3,3-diamine (PubChem CID 175809508) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2,4-dimethyl-1,5-bis(oxiran-2-yl)-2,4-bis(oxiran-2-ylmethyl)pentane-3,3-diamine.

Molecular Properties

Compound Name2,4-dimethyl-1,5-bis(oxiran-2-yl)-2,4-bis(oxiran-2-ylmethyl)pentane-3,3-diamine
PubChem CID175809508
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name2,4-dimethyl-1,5-bis(oxiran-2-yl)-2,4-bis(oxiran-2-ylmethyl)pentane-3,3-diamine
SMILESCC(CC1CO1)(CC1CO1)C(N)(N)C(C)(CC1CO1)CC1CO1
InChIInChI=1S/C17H30N2O4/c1-15(3-11-7-20-11,4-12-8-21-12)17(18,19)16(2,5-13-9-22-13)6-14-10-23-14/h11-14H,3-10,18-19H2,1-2H3
InChIKeyBKHYHBNZXLTQQE-UHFFFAOYSA-N
XLogP0.77
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2,4-dimethyl-1,5-bis(oxiran-2-yl)-2,4-bis(oxiran-2-ylmethyl)pentane-3,3-diamine?
The IUPAC name of 2,4-dimethyl-1,5-bis(oxiran-2-yl)-2,4-bis(oxiran-2-ylmethyl)pentane-3,3-diamine (CID 175809508) is 2,4-dimethyl-1,5-bis(oxiran-2-yl)-2,4-bis(oxiran-2-ylmethyl)pentane-3,3-diamine.
What is the SMILES notation for 2,4-dimethyl-1,5-bis(oxiran-2-yl)-2,4-bis(oxiran-2-ylmethyl)pentane-3,3-diamine?
The canonical SMILES for 2,4-dimethyl-1,5-bis(oxiran-2-yl)-2,4-bis(oxiran-2-ylmethyl)pentane-3,3-diamine is CC(CC1CO1)(CC1CO1)C(N)(N)C(C)(CC1CO1)CC1CO1.
What is the InChIKey of 2,4-dimethyl-1,5-bis(oxiran-2-yl)-2,4-bis(oxiran-2-ylmethyl)pentane-3,3-diamine?
The InChIKey is BKHYHBNZXLTQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-15(3-11-7-20-11,4-12-8-21-12)17(18,19)16(2,5-13-9-22-13)6-14-10-23-14/h11-14H,3-10,18-19H2,1-2H3.
What are the key properties of 2,4-dimethyl-1,5-bis(oxiran-2-yl)-2,4-bis(oxiran-2-ylmethyl)pentane-3,3-diamine?
2,4-dimethyl-1,5-bis(oxiran-2-yl)-2,4-bis(oxiran-2-ylmethyl)pentane-3,3-diamine has a molecular weight of 326.44 g/mol, XLogP of 0.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1,5-bis(oxiran-2-yl)-2,4-bis(oxiran-2-ylmethyl)pentane-3,3-diamine is sourced from PubChem (CID 175809508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).