4-[2-(4-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2,3-bis(oxiran-2-ylmethyl)aniline

C25H30N2O4 — CID 19771389

IUPAC4-[2-(4-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2,3-bis(oxiran-2-ylmethyl)aniline
SMILESNc1ccc(C(CC2CO2)(CC2CO2)c2ccc(N)c(CC3CO3)c2CC2CO2)cc1
InChIInChI=1S/C25H30N2O4/c26-16-3-1-15(2-4-16)25(9-19-13-30-19,10-20-14-31-20)23-5-6-24(27)22(8-18-12-29-18)21(23)7-17-11-28-17/h1-6,17-20H,7-14,26-27H2
InChIKeyCZGYKBUUAIEBPT-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.60
Rot. Bonds10

About 4-[2-(4-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2,3-bis(oxiran-2-ylmethyl)aniline

4-[2-(4-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2,3-bis(oxiran-2-ylmethyl)aniline (PubChem CID 19771389) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-[2-(4-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2,3-bis(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-[2-(4-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2,3-bis(oxiran-2-ylmethyl)aniline
PubChem CID19771389
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name4-[2-(4-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2,3-bis(oxiran-2-ylmethyl)aniline
SMILESNc1ccc(C(CC2CO2)(CC2CO2)c2ccc(N)c(CC3CO3)c2CC2CO2)cc1
InChIInChI=1S/C25H30N2O4/c26-16-3-1-15(2-4-16)25(9-19-13-30-19,10-20-14-31-20)23-5-6-24(27)22(8-18-12-29-18)21(23)7-17-11-28-17/h1-6,17-20H,7-14,26-27H2
InChIKeyCZGYKBUUAIEBPT-UHFFFAOYSA-N
XLogP2.60
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'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 4-[2-(4-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2,3-bis(oxiran-2-ylmethyl)aniline?
The IUPAC name of 4-[2-(4-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2,3-bis(oxiran-2-ylmethyl)aniline (CID 19771389) is 4-[2-(4-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2,3-bis(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 4-[2-(4-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2,3-bis(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 4-[2-(4-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2,3-bis(oxiran-2-ylmethyl)aniline is Nc1ccc(C(CC2CO2)(CC2CO2)c2ccc(N)c(CC3CO3)c2CC2CO2)cc1.
What is the InChIKey of 4-[2-(4-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2,3-bis(oxiran-2-ylmethyl)aniline?
The InChIKey is CZGYKBUUAIEBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c26-16-3-1-15(2-4-16)25(9-19-13-30-19,10-20-14-31-20)23-5-6-24(27)22(8-18-12-29-18)21(23)7-17-11-28-17/h1-6,17-20H,7-14,26-27H2.
What are the key properties of 4-[2-(4-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2,3-bis(oxiran-2-ylmethyl)aniline?
4-[2-(4-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2,3-bis(oxiran-2-ylmethyl)aniline has a molecular weight of 422.53 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-2,3-bis(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 19771389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).