4-ethoxy-N-ethyl-N-(oxiran-2-ylmethyl)aniline;methane

C14H23NO2 — CID 160587423

IUPAC4-ethoxy-N-ethyl-N-(oxiran-2-ylmethyl)aniline;methane
SMILESC.CCOc1ccc(N(CC)CC2CO2)cc1
InChIInChI=1S/C13H19NO2.CH4/c1-3-14(9-13-10-16-13)11-5-7-12(8-6-11)15-4-2;/h5-8,13H,3-4,9-10H2,1-2H3;1H4
InChIKeyRCOPUYGRXPMXNZ-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.95
Rot. Bonds6

About 4-ethoxy-N-ethyl-N-(oxiran-2-ylmethyl)aniline;methane

4-ethoxy-N-ethyl-N-(oxiran-2-ylmethyl)aniline;methane (PubChem CID 160587423) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 4-ethoxy-N-ethyl-N-(oxiran-2-ylmethyl)aniline;methane.

Molecular Properties

Compound Name4-ethoxy-N-ethyl-N-(oxiran-2-ylmethyl)aniline;methane
PubChem CID160587423
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name4-ethoxy-N-ethyl-N-(oxiran-2-ylmethyl)aniline;methane
SMILESC.CCOc1ccc(N(CC)CC2CO2)cc1
InChIInChI=1S/C13H19NO2.CH4/c1-3-14(9-13-10-16-13)11-5-7-12(8-6-11)15-4-2;/h5-8,13H,3-4,9-10H2,1-2H3;1H4
InChIKeyRCOPUYGRXPMXNZ-UHFFFAOYSA-N
XLogP2.95
TPSA25.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
1-[4-(oxiran-2-ylmethoxy)-N-(oxiran-2-ylmethyl)anilino]propan-2-ol
CID 143370332
4-(4-tert-butylphenoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
CID 87125302
N'-(4-ethoxyphenyl)-N'-ethylethane-1,2-diamine
CID 28772430
ethoxybenzene;2-ethyloxirane
CID 160565923
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
3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline
CID 53389713
N,N-bis(oxiran-2-ylmethyl)aniline
CID 16412
1-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-3-prop-2-enoxypropan-2-ol
CID 118345099
4-ethoxy-N,N-dimethylaniline
CID 3624890
(2S)-2-[[4-(2-ethoxyethoxy)phenoxy]methyl]oxirane
CID 11075490

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-ethyl-N-(oxiran-2-ylmethyl)aniline;methane?
The IUPAC name of 4-ethoxy-N-ethyl-N-(oxiran-2-ylmethyl)aniline;methane (CID 160587423) is 4-ethoxy-N-ethyl-N-(oxiran-2-ylmethyl)aniline;methane.
What is the SMILES notation for 4-ethoxy-N-ethyl-N-(oxiran-2-ylmethyl)aniline;methane?
The canonical SMILES for 4-ethoxy-N-ethyl-N-(oxiran-2-ylmethyl)aniline;methane is C.CCOc1ccc(N(CC)CC2CO2)cc1.
What is the InChIKey of 4-ethoxy-N-ethyl-N-(oxiran-2-ylmethyl)aniline;methane?
The InChIKey is RCOPUYGRXPMXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.CH4/c1-3-14(9-13-10-16-13)11-5-7-12(8-6-11)15-4-2;/h5-8,13H,3-4,9-10H2,1-2H3;1H4.
What are the key properties of 4-ethoxy-N-ethyl-N-(oxiran-2-ylmethyl)aniline;methane?
4-ethoxy-N-ethyl-N-(oxiran-2-ylmethyl)aniline;methane has a molecular weight of 237.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-ethyl-N-(oxiran-2-ylmethyl)aniline;methane is sourced from PubChem (CID 160587423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).