4-(4-tert-butylphenoxy)-N,N-bis(oxiran-2-ylmethyl)aniline

C22H27NO3 — CID 87125302

IUPAC4-(4-tert-butylphenoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
SMILESCC(C)(C)c1ccc(Oc2ccc(N(CC3CO3)CC3CO3)cc2)cc1
InChIInChI=1S/C22H27NO3/c1-22(2,3)16-4-8-18(9-5-16)26-19-10-6-17(7-11-19)23(12-20-14-24-20)13-21-15-25-21/h4-11,20-21H,12-15H2,1-3H3
InChIKeyYXFXYFVEDLLAOJ-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.38
Rot. Bonds7

About 4-(4-tert-butylphenoxy)-N,N-bis(oxiran-2-ylmethyl)aniline

4-(4-tert-butylphenoxy)-N,N-bis(oxiran-2-ylmethyl)aniline (PubChem CID 87125302) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-N,N-bis(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
PubChem CID87125302
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name4-(4-tert-butylphenoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
SMILESCC(C)(C)c1ccc(Oc2ccc(N(CC3CO3)CC3CO3)cc2)cc1
InChIInChI=1S/C22H27NO3/c1-22(2,3)16-4-8-18(9-5-16)26-19-10-6-17(7-11-19)23(12-20-14-24-20)13-21-15-25-21/h4-11,20-21H,12-15H2,1-3H3
InChIKeyYXFXYFVEDLLAOJ-UHFFFAOYSA-N
XLogP4.38
TPSA37.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-N,N-bis(oxiran-2-ylmethyl)aniline?
The IUPAC name of 4-(4-tert-butylphenoxy)-N,N-bis(oxiran-2-ylmethyl)aniline (CID 87125302) is 4-(4-tert-butylphenoxy)-N,N-bis(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-N,N-bis(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 4-(4-tert-butylphenoxy)-N,N-bis(oxiran-2-ylmethyl)aniline is CC(C)(C)c1ccc(Oc2ccc(N(CC3CO3)CC3CO3)cc2)cc1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-N,N-bis(oxiran-2-ylmethyl)aniline?
The InChIKey is YXFXYFVEDLLAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-22(2,3)16-4-8-18(9-5-16)26-19-10-6-17(7-11-19)23(12-20-14-24-20)13-21-15-25-21/h4-11,20-21H,12-15H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenoxy)-N,N-bis(oxiran-2-ylmethyl)aniline?
4-(4-tert-butylphenoxy)-N,N-bis(oxiran-2-ylmethyl)aniline has a molecular weight of 353.46 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-N,N-bis(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 87125302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).