4-[[4-amino-3-ethyl-2,6-bis(oxiran-2-ylmethyl)phenyl]methyl]-2-ethyl-3,5-bis(oxiran-2-ylmethyl)aniline

C29H38N2O4 — CID 22610785

IUPAC4-[[4-amino-3-ethyl-2,6-bis(oxiran-2-ylmethyl)phenyl]methyl]-2-ethyl-3,5-bis(oxiran-2-ylmethyl)aniline
SMILESCCc1c(N)cc(CC2CO2)c(Cc2c(CC3CO3)cc(N)c(CC)c2CC2CO2)c1CC1CO1
InChIInChI=1S/C29H38N2O4/c1-3-22-26(9-20-14-34-20)24(16(7-28(22)30)5-18-12-32-18)11-25-17(6-19-13-33-19)8-29(31)23(4-2)27(25)10-21-15-35-21/h7-8,18-21H,3-6,9-15,30-31H2,1-2H3
InChIKeyPUBCTXRBXAYNKX-UHFFFAOYSA-N
MW478.63 g/mol
LogP3.33
Rot. Bonds12

About 4-[[4-amino-3-ethyl-2,6-bis(oxiran-2-ylmethyl)phenyl]methyl]-2-ethyl-3,5-bis(oxiran-2-ylmethyl)aniline

4-[[4-amino-3-ethyl-2,6-bis(oxiran-2-ylmethyl)phenyl]methyl]-2-ethyl-3,5-bis(oxiran-2-ylmethyl)aniline (PubChem CID 22610785) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is 4-[[4-amino-3-ethyl-2,6-bis(oxiran-2-ylmethyl)phenyl]methyl]-2-ethyl-3,5-bis(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-[[4-amino-3-ethyl-2,6-bis(oxiran-2-ylmethyl)phenyl]methyl]-2-ethyl-3,5-bis(oxiran-2-ylmethyl)aniline
PubChem CID22610785
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name4-[[4-amino-3-ethyl-2,6-bis(oxiran-2-ylmethyl)phenyl]methyl]-2-ethyl-3,5-bis(oxiran-2-ylmethyl)aniline
SMILESCCc1c(N)cc(CC2CO2)c(Cc2c(CC3CO3)cc(N)c(CC)c2CC2CO2)c1CC1CO1
InChIInChI=1S/C29H38N2O4/c1-3-22-26(9-20-14-34-20)24(16(7-28(22)30)5-18-12-32-18)11-25-17(6-19-13-33-19)8-29(31)23(4-2)27(25)10-21-15-35-21/h7-8,18-21H,3-6,9-15,30-31H2,1-2H3
InChIKeyPUBCTXRBXAYNKX-UHFFFAOYSA-N
XLogP3.33
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 53.33
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-[[4-amino-3-ethyl-2,6-bis(oxiran-2-ylmethyl)phenyl]methyl]-2-ethyl-3,5-bis(oxiran-2-ylmethyl)aniline?
The IUPAC name of 4-[[4-amino-3-ethyl-2,6-bis(oxiran-2-ylmethyl)phenyl]methyl]-2-ethyl-3,5-bis(oxiran-2-ylmethyl)aniline (CID 22610785) is 4-[[4-amino-3-ethyl-2,6-bis(oxiran-2-ylmethyl)phenyl]methyl]-2-ethyl-3,5-bis(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 4-[[4-amino-3-ethyl-2,6-bis(oxiran-2-ylmethyl)phenyl]methyl]-2-ethyl-3,5-bis(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 4-[[4-amino-3-ethyl-2,6-bis(oxiran-2-ylmethyl)phenyl]methyl]-2-ethyl-3,5-bis(oxiran-2-ylmethyl)aniline is CCc1c(N)cc(CC2CO2)c(Cc2c(CC3CO3)cc(N)c(CC)c2CC2CO2)c1CC1CO1.
What is the InChIKey of 4-[[4-amino-3-ethyl-2,6-bis(oxiran-2-ylmethyl)phenyl]methyl]-2-ethyl-3,5-bis(oxiran-2-ylmethyl)aniline?
The InChIKey is PUBCTXRBXAYNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-3-22-26(9-20-14-34-20)24(16(7-28(22)30)5-18-12-32-18)11-25-17(6-19-13-33-19)8-29(31)23(4-2)27(25)10-21-15-35-21/h7-8,18-21H,3-6,9-15,30-31H2,1-2H3.
What are the key properties of 4-[[4-amino-3-ethyl-2,6-bis(oxiran-2-ylmethyl)phenyl]methyl]-2-ethyl-3,5-bis(oxiran-2-ylmethyl)aniline?
4-[[4-amino-3-ethyl-2,6-bis(oxiran-2-ylmethyl)phenyl]methyl]-2-ethyl-3,5-bis(oxiran-2-ylmethyl)aniline has a molecular weight of 478.63 g/mol, XLogP of 3.33, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-3-ethyl-2,6-bis(oxiran-2-ylmethyl)phenyl]methyl]-2-ethyl-3,5-bis(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 22610785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).