3,4-diethoxy-N-(2-ethylhexyl)aniline

C18H31NO2 — CID 63489493

IUPAC3,4-diethoxy-N-(2-ethylhexyl)aniline
SMILESCCCCC(CC)CNc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C18H31NO2/c1-5-9-10-15(6-2)14-19-16-11-12-17(20-7-3)18(13-16)21-8-4/h11-13,15,19H,5-10,14H2,1-4H3
InChIKeyKPKOPIRWWALRBF-UHFFFAOYSA-N
MW293.45 g/mol
LogP5.11
Rot. Bonds11

About 3,4-diethoxy-N-(2-ethylhexyl)aniline

3,4-diethoxy-N-(2-ethylhexyl)aniline (PubChem CID 63489493) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 3,4-diethoxy-N-(2-ethylhexyl)aniline.

Molecular Properties

Compound Name3,4-diethoxy-N-(2-ethylhexyl)aniline
PubChem CID63489493
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name3,4-diethoxy-N-(2-ethylhexyl)aniline
SMILESCCCCC(CC)CNc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C18H31NO2/c1-5-9-10-15(6-2)14-19-16-11-12-17(20-7-3)18(13-16)21-8-4/h11-13,15,19H,5-10,14H2,1-4H3
InChIKeyKPKOPIRWWALRBF-UHFFFAOYSA-N
XLogP5.11
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.45
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2-ethylhexyl)-2-methylbenzene-1,4-diamine
CID 107819815
3-N-(2-ethylhexyl)benzene-1,3-diamine
CID 107819836
2-N-ethyl-4-N-(2-ethylhexyl)pyridine-2,4-diamine
CID 107819048
3-ethoxy-N-(2-ethylhexyl)-4-methoxybenzamide
CID 134016715
4-(chloromethyl)-N-(2-ethylhexyl)aniline
CID 65026136
4-ethoxy-3-methoxy-N-pentylaniline
CID 43229052
(2S)-2-amino-N-(3,4-diethoxyphenyl)hexanamide
CID 103830950
N'-(3,4-diethoxyphenyl)propane-1,3-diamine
CID 62505868
3-chloro-4-ethoxy-N-[(2R)-2-ethylhexyl]benzamide
CID 100546421
N-butyl-2-(3,4-diethoxyanilino)acetamide
CID 60672654
N-butyl-3,4-dipropoxyaniline
CID 83961551
N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine
CID 3049393

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-(2-ethylhexyl)aniline?
The IUPAC name of 3,4-diethoxy-N-(2-ethylhexyl)aniline (CID 63489493) is 3,4-diethoxy-N-(2-ethylhexyl)aniline.
What is the SMILES notation for 3,4-diethoxy-N-(2-ethylhexyl)aniline?
The canonical SMILES for 3,4-diethoxy-N-(2-ethylhexyl)aniline is CCCCC(CC)CNc1ccc(OCC)c(OCC)c1.
What is the InChIKey of 3,4-diethoxy-N-(2-ethylhexyl)aniline?
The InChIKey is KPKOPIRWWALRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-5-9-10-15(6-2)14-19-16-11-12-17(20-7-3)18(13-16)21-8-4/h11-13,15,19H,5-10,14H2,1-4H3.
What are the key properties of 3,4-diethoxy-N-(2-ethylhexyl)aniline?
3,4-diethoxy-N-(2-ethylhexyl)aniline has a molecular weight of 293.45 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-(2-ethylhexyl)aniline is sourced from PubChem (CID 63489493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).