3-ethyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline

C17H23NO4 — CID 162364645

IUPAC3-ethyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
SMILESCCc1cc(N(CC2CO2)CC2CO2)ccc1OCC1CO1
InChIInChI=1S/C17H23NO4/c1-2-12-5-13(3-4-17(12)22-11-16-10-21-16)18(6-14-8-19-14)7-15-9-20-15/h3-5,14-16H,2,6-11H2,1H3
InChIKeyFWSDLOAJJSYGIW-UHFFFAOYSA-N
MW305.37 g/mol
LogP1.63
Rot. Bonds9

About 3-ethyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline

3-ethyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline (PubChem CID 162364645) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-ethyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-ethyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
PubChem CID162364645
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name3-ethyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
SMILESCCc1cc(N(CC2CO2)CC2CO2)ccc1OCC1CO1
InChIInChI=1S/C17H23NO4/c1-2-12-5-13(3-4-17(12)22-11-16-10-21-16)18(6-14-8-19-14)7-15-9-20-15/h3-5,14-16H,2,6-11H2,1H3
InChIKeyFWSDLOAJJSYGIW-UHFFFAOYSA-N
XLogP1.63
TPSA50.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.63
H-Bond Donors ≤ 50
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

ethoxyethane;4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
CID 87178534
2-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
CID 13388225
1-N,1-N,3-N,3-N-tetrakis(oxiran-2-ylmethyl)benzene-1,3-diamine
CID 22572414
4-[bis(oxiran-2-ylmethyl)amino]-2-[3-[5-[bis(oxiran-2-ylmethyl)amino]-2-carboxyphenyl]propyl]benzoic acid
CID 87877367
2-methyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
CID 18475217
N-[3-butoxy-4-(oxiran-2-ylmethoxy)phenyl]-N-oxidohydroxylamine
CID 163146070
ethane;2-[[2-[[2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
CID 158003640
2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]-2,6-diethylphenoxy]methyl]oxirane
CID 87442207
1-[4-(oxiran-2-ylmethoxy)-N-(oxiran-2-ylmethyl)anilino]propan-2-ol
CID 143370332
2-[[2-dodecyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 141160352
2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 150990294
6-(oxiran-2-ylmethoxy)-2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-triene
CID 155797361

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline?
The IUPAC name of 3-ethyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline (CID 162364645) is 3-ethyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 3-ethyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 3-ethyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline is CCc1cc(N(CC2CO2)CC2CO2)ccc1OCC1CO1.
What is the InChIKey of 3-ethyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline?
The InChIKey is FWSDLOAJJSYGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-2-12-5-13(3-4-17(12)22-11-16-10-21-16)18(6-14-8-19-14)7-15-9-20-15/h3-5,14-16H,2,6-11H2,1H3.
What are the key properties of 3-ethyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline?
3-ethyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline has a molecular weight of 305.37 g/mol, XLogP of 1.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 162364645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).