1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-prop-2-enoxypropan-2-ol

C18H25NO5 — CID 118345099

IUPAC1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)COc1ccc(N(CC2CO2)CC2CO2)cc1
InChIInChI=1S/C18H25NO5/c1-2-7-21-10-15(20)11-22-16-5-3-14(4-6-16)19(8-17-12-23-17)9-18-13-24-18/h2-6,15,17-18,20H,1,7-13H2
InChIKeyIEXGJPUNDIUBRX-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.23
Rot. Bonds12

About 1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-prop-2-enoxypropan-2-ol

1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-prop-2-enoxypropan-2-ol (PubChem CID 118345099) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-prop-2-enoxypropan-2-ol
PubChem CID118345099
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)COc1ccc(N(CC2CO2)CC2CO2)cc1
InChIInChI=1S/C18H25NO5/c1-2-7-21-10-15(20)11-22-16-5-3-14(4-6-16)19(8-17-12-23-17)9-18-13-24-18/h2-6,15,17-18,20H,1,7-13H2
InChIKeyIEXGJPUNDIUBRX-UHFFFAOYSA-N
XLogP1.23
TPSA66.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
CID 59079287
1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol
CID 54276038
1-[4-[2-hydroxy-3-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]propoxy]-N-(oxiran-2-ylmethyl)anilino]-4-[4-[oxetan-2-yl(oxiran-2-ylmethyl)amino]phenoxy]butan-2-ol
CID 139316470
ethoxyethane;4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
CID 87178534
1-[4-(oxiran-2-ylmethoxy)-N-(oxiran-2-ylmethyl)anilino]propan-2-ol
CID 143370332
2-dimethylsilyloxypropan-2-yl(dimethyl)silane;bis(2-(phenoxymethyl)oxirane);1-phenoxy-3-prop-2-enoxypropan-2-ol;propane
CID 123497853
4-ethoxy-N-ethyl-N-(oxiran-2-ylmethyl)aniline;methane
CID 160587423
[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
CID 177277168
4-(4-tert-butylphenoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
CID 87125302
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
4-[[4-[bis[[(2R)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N,N-bis[[(2R)-oxiran-2-yl]methyl]aniline
CID 91826920
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 159105635

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of 1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-prop-2-enoxypropan-2-ol (CID 118345099) is 1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)COc1ccc(N(CC2CO2)CC2CO2)cc1.
What is the InChIKey of 1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-prop-2-enoxypropan-2-ol?
The InChIKey is IEXGJPUNDIUBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-2-7-21-10-15(20)11-22-16-5-3-14(4-6-16)19(8-17-12-23-17)9-18-13-24-18/h2-6,15,17-18,20H,1,7-13H2.
What are the key properties of 1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-prop-2-enoxypropan-2-ol?
1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-prop-2-enoxypropan-2-ol has a molecular weight of 335.40 g/mol, XLogP of 1.23, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 118345099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).