3,4-diethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]aniline

C16H23N3O2 — CID 114527460

IUPAC3,4-diethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
SMILESCCOc1ccc(NCCc2nccn2C)cc1OCC
InChIInChI=1S/C16H23N3O2/c1-4-20-14-7-6-13(12-15(14)21-5-2)17-9-8-16-18-10-11-19(16)3/h6-7,10-12,17H,4-5,8-9H2,1-3H3
InChIKeyKEGWQTOGFXAGNZ-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.87
Rot. Bonds8

About 3,4-diethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]aniline

3,4-diethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]aniline (PubChem CID 114527460) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3,4-diethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name3,4-diethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
PubChem CID114527460
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3,4-diethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
SMILESCCOc1ccc(NCCc2nccn2C)cc1OCC
InChIInChI=1S/C16H23N3O2/c1-4-20-14-7-6-13(12-15(14)21-5-2)17-9-8-16-18-10-11-19(16)3/h6-7,10-12,17H,4-5,8-9H2,1-3H3
InChIKeyKEGWQTOGFXAGNZ-UHFFFAOYSA-N
XLogP2.87
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-4-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 62358267
2,5-diethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527450
3,4-dichloro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527468
4-ethyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527491
2-ethoxy-4-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine
CID 63678191
4-iodo-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527511
N-[2-(1-methylimidazol-2-yl)ethyl]-4-methylsulfanylaniline
CID 114527448
3,4-diethoxy-N-(2-phenylethyl)aniline
CID 29291848
4-ethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]pyrimidin-2-amine
CID 112637048
2-bromo-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 107276228
N-[(2-ethoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 61214849
1-(2-ethoxyphenyl)-N-[2-(1-methylimidazol-2-yl)ethyl]ethanamine
CID 61215157

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]aniline?
The IUPAC name of 3,4-diethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]aniline (CID 114527460) is 3,4-diethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]aniline.
What is the SMILES notation for 3,4-diethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]aniline?
The canonical SMILES for 3,4-diethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]aniline is CCOc1ccc(NCCc2nccn2C)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]aniline?
The InChIKey is KEGWQTOGFXAGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-4-20-14-7-6-13(12-15(14)21-5-2)17-9-8-16-18-10-11-19(16)3/h6-7,10-12,17H,4-5,8-9H2,1-3H3.
What are the key properties of 3,4-diethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]aniline?
3,4-diethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]aniline has a molecular weight of 289.38 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]aniline is sourced from PubChem (CID 114527460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).