1-[4-(oxiran-2-ylmethoxy)-N-(oxiran-2-ylmethyl)anilino]propan-2-ol

C15H21NO4 — CID 143370332

IUPAC1-[4-(oxiran-2-ylmethoxy)-N-(oxiran-2-ylmethyl)anilino]propan-2-ol
SMILESCC(O)CN(CC1CO1)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C15H21NO4/c1-11(17)6-16(7-14-8-19-14)12-2-4-13(5-3-12)18-9-15-10-20-15/h2-5,11,14-15,17H,6-10H2,1H3
InChIKeyPBOHMTYQWFUXEW-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.05
Rot. Bonds8

About 1-[4-(oxiran-2-ylmethoxy)-N-(oxiran-2-ylmethyl)anilino]propan-2-ol

1-[4-(oxiran-2-ylmethoxy)-N-(oxiran-2-ylmethyl)anilino]propan-2-ol (PubChem CID 143370332) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[4-(oxiran-2-ylmethoxy)-N-(oxiran-2-ylmethyl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-[4-(oxiran-2-ylmethoxy)-N-(oxiran-2-ylmethyl)anilino]propan-2-ol
PubChem CID143370332
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name1-[4-(oxiran-2-ylmethoxy)-N-(oxiran-2-ylmethyl)anilino]propan-2-ol
SMILESCC(O)CN(CC1CO1)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C15H21NO4/c1-11(17)6-16(7-14-8-19-14)12-2-4-13(5-3-12)18-9-15-10-20-15/h2-5,11,14-15,17H,6-10H2,1H3
InChIKeyPBOHMTYQWFUXEW-UHFFFAOYSA-N
XLogP1.05
TPSA57.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N-(oxiran-2-ylmethyl)anilino]propan-2-ol
CID 126552700
ethoxyethane;4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
CID 87178534
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
4-ethoxy-N-ethyl-N-(oxiran-2-ylmethyl)aniline;methane
CID 160587423
1,3-bis[4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
CID 59079287
2-methyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
CID 18475217
1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20685097
1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-prop-2-enoxypropan-2-ol
CID 118345099
2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-[[4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 146313445
4-(oxiran-2-ylmethoxy)-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]aniline
CID 163586809
2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]sulfanyloxysulfanylphenoxy]methyl]oxirane
CID 21248194
2-[[4-(1-methoxyethyl)phenoxy]methyl]oxirane
CID 22359743

Frequently Asked Questions

What is the IUPAC name of 1-[4-(oxiran-2-ylmethoxy)-N-(oxiran-2-ylmethyl)anilino]propan-2-ol?
The IUPAC name of 1-[4-(oxiran-2-ylmethoxy)-N-(oxiran-2-ylmethyl)anilino]propan-2-ol (CID 143370332) is 1-[4-(oxiran-2-ylmethoxy)-N-(oxiran-2-ylmethyl)anilino]propan-2-ol.
What is the SMILES notation for 1-[4-(oxiran-2-ylmethoxy)-N-(oxiran-2-ylmethyl)anilino]propan-2-ol?
The canonical SMILES for 1-[4-(oxiran-2-ylmethoxy)-N-(oxiran-2-ylmethyl)anilino]propan-2-ol is CC(O)CN(CC1CO1)c1ccc(OCC2CO2)cc1.
What is the InChIKey of 1-[4-(oxiran-2-ylmethoxy)-N-(oxiran-2-ylmethyl)anilino]propan-2-ol?
The InChIKey is PBOHMTYQWFUXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-11(17)6-16(7-14-8-19-14)12-2-4-13(5-3-12)18-9-15-10-20-15/h2-5,11,14-15,17H,6-10H2,1H3.
What are the key properties of 1-[4-(oxiran-2-ylmethoxy)-N-(oxiran-2-ylmethyl)anilino]propan-2-ol?
1-[4-(oxiran-2-ylmethoxy)-N-(oxiran-2-ylmethyl)anilino]propan-2-ol has a molecular weight of 279.34 g/mol, XLogP of 1.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(oxiran-2-ylmethoxy)-N-(oxiran-2-ylmethyl)anilino]propan-2-ol is sourced from PubChem (CID 143370332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).