3-[2-(3-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-5-methyl-2,6-bis(oxiran-2-ylmethyl)aniline

C26H32N2O4 — CID 118105031

IUPAC3-[2-(3-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-5-methyl-2,6-bis(oxiran-2-ylmethyl)aniline
SMILESCc1cc(C(CC2CO2)(CC2CO2)c2cccc(N)c2)c(CC2CO2)c(N)c1CC1CO1
InChIInChI=1S/C26H32N2O4/c1-15-5-24(23(8-19-12-30-19)25(28)22(15)7-18-11-29-18)26(9-20-13-31-20,10-21-14-32-21)16-3-2-4-17(27)6-16/h2-6,18-21H,7-14,27-28H2,1H3
InChIKeySLRARDZEBXFRGU-UHFFFAOYSA-N
MW436.55 g/mol
LogP2.91
Rot. Bonds10

About 3-[2-(3-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-5-methyl-2,6-bis(oxiran-2-ylmethyl)aniline

3-[2-(3-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-5-methyl-2,6-bis(oxiran-2-ylmethyl)aniline (PubChem CID 118105031) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 3-[2-(3-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-5-methyl-2,6-bis(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-[2-(3-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-5-methyl-2,6-bis(oxiran-2-ylmethyl)aniline
PubChem CID118105031
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name3-[2-(3-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-5-methyl-2,6-bis(oxiran-2-ylmethyl)aniline
SMILESCc1cc(C(CC2CO2)(CC2CO2)c2cccc(N)c2)c(CC2CO2)c(N)c1CC1CO1
InChIInChI=1S/C26H32N2O4/c1-15-5-24(23(8-19-12-30-19)25(28)22(15)7-18-11-29-18)26(9-20-13-31-20,10-21-14-32-21)16-3-2-4-17(27)6-16/h2-6,18-21H,7-14,27-28H2,1H3
InChIKeySLRARDZEBXFRGU-UHFFFAOYSA-N
XLogP2.91
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.91
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-[2-(3-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-5-methyl-2,6-bis(oxiran-2-ylmethyl)aniline?
The IUPAC name of 3-[2-(3-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-5-methyl-2,6-bis(oxiran-2-ylmethyl)aniline (CID 118105031) is 3-[2-(3-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-5-methyl-2,6-bis(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 3-[2-(3-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-5-methyl-2,6-bis(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 3-[2-(3-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-5-methyl-2,6-bis(oxiran-2-ylmethyl)aniline is Cc1cc(C(CC2CO2)(CC2CO2)c2cccc(N)c2)c(CC2CO2)c(N)c1CC1CO1.
What is the InChIKey of 3-[2-(3-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-5-methyl-2,6-bis(oxiran-2-ylmethyl)aniline?
The InChIKey is SLRARDZEBXFRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-15-5-24(23(8-19-12-30-19)25(28)22(15)7-18-11-29-18)26(9-20-13-31-20,10-21-14-32-21)16-3-2-4-17(27)6-16/h2-6,18-21H,7-14,27-28H2,1H3.
What are the key properties of 3-[2-(3-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-5-methyl-2,6-bis(oxiran-2-ylmethyl)aniline?
3-[2-(3-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-5-methyl-2,6-bis(oxiran-2-ylmethyl)aniline has a molecular weight of 436.55 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-aminophenyl)-1,3-bis(oxiran-2-yl)propan-2-yl]-5-methyl-2,6-bis(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 118105031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).