3,4,5,6-tetrakis(oxiran-2-ylmethyl)benzene-1,2-diamine

C18H24N2O4 — CID 22403550

IUPAC3,4,5,6-tetrakis(oxiran-2-ylmethyl)benzene-1,2-diamine
SMILESNc1c(N)c(CC2CO2)c(CC2CO2)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C18H24N2O4/c19-17-15(3-11-7-23-11)13(1-9-5-21-9)14(2-10-6-22-10)16(18(17)20)4-12-8-24-12/h9-12H,1-8,19-20H2
InChIKeyRRENATDPWJMIFP-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.62
Rot. Bonds8

About 3,4,5,6-tetrakis(oxiran-2-ylmethyl)benzene-1,2-diamine

3,4,5,6-tetrakis(oxiran-2-ylmethyl)benzene-1,2-diamine (PubChem CID 22403550) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3,4,5,6-tetrakis(oxiran-2-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3,4,5,6-tetrakis(oxiran-2-ylmethyl)benzene-1,2-diamine
PubChem CID22403550
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name3,4,5,6-tetrakis(oxiran-2-ylmethyl)benzene-1,2-diamine
SMILESNc1c(N)c(CC2CO2)c(CC2CO2)c(CC2CO2)c1CC1CO1
InChIInChI=1S/C18H24N2O4/c19-17-15(3-11-7-23-11)13(1-9-5-21-9)14(2-10-6-22-10)16(18(17)20)4-12-8-24-12/h9-12H,1-8,19-20H2
InChIKeyRRENATDPWJMIFP-UHFFFAOYSA-N
XLogP0.62
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrakis(oxiran-2-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 3,4,5,6-tetrakis(oxiran-2-ylmethyl)benzene-1,2-diamine (CID 22403550) is 3,4,5,6-tetrakis(oxiran-2-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 3,4,5,6-tetrakis(oxiran-2-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 3,4,5,6-tetrakis(oxiran-2-ylmethyl)benzene-1,2-diamine is Nc1c(N)c(CC2CO2)c(CC2CO2)c(CC2CO2)c1CC1CO1.
What is the InChIKey of 3,4,5,6-tetrakis(oxiran-2-ylmethyl)benzene-1,2-diamine?
The InChIKey is RRENATDPWJMIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c19-17-15(3-11-7-23-11)13(1-9-5-21-9)14(2-10-6-22-10)16(18(17)20)4-12-8-24-12/h9-12H,1-8,19-20H2.
What are the key properties of 3,4,5,6-tetrakis(oxiran-2-ylmethyl)benzene-1,2-diamine?
3,4,5,6-tetrakis(oxiran-2-ylmethyl)benzene-1,2-diamine has a molecular weight of 332.40 g/mol, XLogP of 0.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrakis(oxiran-2-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 22403550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).