3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline

C24H28N2O5 — CID 53389713

IUPAC3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline
SMILESc1cc(Oc2ccc(N(CC3CO3)CC3CO3)cc2)cc(N(CC2CO2)CC2CO2)c1
InChIInChI=1S/C24H28N2O5/c1-2-18(26(11-23-15-29-23)12-24-16-30-24)8-20(3-1)31-19-6-4-17(5-7-19)25(9-21-13-27-21)10-22-14-28-22/h1-8,21-24H,9-16H2
InChIKeyJHFDZMAMPQNAMX-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.69
Rot. Bonds12

About 3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline

3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline (PubChem CID 53389713) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline
PubChem CID53389713
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline
SMILESc1cc(Oc2ccc(N(CC3CO3)CC3CO3)cc2)cc(N(CC2CO2)CC2CO2)c1
InChIInChI=1S/C24H28N2O5/c1-2-18(26(11-23-15-29-23)12-24-16-30-24)8-20(3-1)31-19-6-4-17(5-7-19)25(9-21-13-27-21)10-22-14-28-22/h1-8,21-24H,9-16H2
InChIKeyJHFDZMAMPQNAMX-UHFFFAOYSA-N
XLogP2.69
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[4-[3-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline
CID 141224972
N-(cyclopropylmethyl)-N-(oxiran-2-ylmethyl)-3-phenoxyaniline
CID 58150732
1-N,1-N,3-N,3-N-tetrakis(oxiran-2-ylmethyl)benzene-1,3-diamine
CID 22572414
4-(4-tert-butylphenoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
CID 87125302
N,N-bis(oxiran-2-ylmethyl)aniline
CID 16412
4-[[4-[bis[[(2R)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N,N-bis[[(2R)-oxiran-2-yl]methyl]aniline
CID 91826920
4-[[4-[bis[[(2S)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N-[[(2R)-oxiran-2-yl]methyl]-N-[[(2S)-oxiran-2-yl]methyl]aniline
CID 91826921
5,5-bis[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-2,2-diphenylhexane-3,3-diamine
CID 169102960
2-[[4-[4-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]methyl]oxirane
CID 87453140
ethoxyethane;4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
CID 87178534
3-[[3-[bis(oxiran-2-ylmethyl)amino]phenyl]-phenylphosphoryl]-N,N-bis(oxiran-2-ylmethyl)aniline
CID 166039056
5-amino-2,3,4-tris(oxiran-2-ylmethyl)phenol;3-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
CID 118073263

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline?
The IUPAC name of 3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline (CID 53389713) is 3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline is c1cc(Oc2ccc(N(CC3CO3)CC3CO3)cc2)cc(N(CC2CO2)CC2CO2)c1.
What is the InChIKey of 3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline?
The InChIKey is JHFDZMAMPQNAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-2-18(26(11-23-15-29-23)12-24-16-30-24)8-20(3-1)31-19-6-4-17(5-7-19)25(9-21-13-27-21)10-22-14-28-22/h1-8,21-24H,9-16H2.
What are the key properties of 3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline?
3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline has a molecular weight of 424.50 g/mol, XLogP of 2.69, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 53389713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).