2-ethoxy-4-fluoro-N-[(1-methylimidazol-2-yl)methyl]aniline

C13H16FN3O — CID 62356406

IUPAC2-ethoxy-4-fluoro-N-[(1-methylimidazol-2-yl)methyl]aniline
SMILESCCOc1cc(F)ccc1NCc1nccn1C
InChIInChI=1S/C13H16FN3O/c1-3-18-12-8-10(14)4-5-11(12)16-9-13-15-6-7-17(13)2/h4-8,16H,3,9H2,1-2H3
InChIKeyRFQUETILHKLYSC-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.57
Rot. Bonds5

About 2-ethoxy-4-fluoro-N-[(1-methylimidazol-2-yl)methyl]aniline

2-ethoxy-4-fluoro-N-[(1-methylimidazol-2-yl)methyl]aniline (PubChem CID 62356406) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-ethoxy-4-fluoro-N-[(1-methylimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-ethoxy-4-fluoro-N-[(1-methylimidazol-2-yl)methyl]aniline
PubChem CID62356406
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name2-ethoxy-4-fluoro-N-[(1-methylimidazol-2-yl)methyl]aniline
SMILESCCOc1cc(F)ccc1NCc1nccn1C
InChIInChI=1S/C13H16FN3O/c1-3-18-12-8-10(14)4-5-11(12)16-9-13-15-6-7-17(13)2/h4-8,16H,3,9H2,1-2H3
InChIKeyRFQUETILHKLYSC-UHFFFAOYSA-N
XLogP2.57
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 43088087
2-ethoxy-4-fluoro-N-[(1-methylpyrrol-2-yl)methyl]aniline
CID 62132406
2-ethoxy-4-fluoro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657227
2-ethoxy-4-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62757956
4-chloro-N-[(1-methylimidazol-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)aniline
CID 164612898
3-ethoxy-4-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 62358267
2-ethoxy-4-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine
CID 63678191
N-[(1-methylimidazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)aniline
CID 62357263
2-ethoxy-4-fluoro-N-propylaniline
CID 43730181
N-[(2,6-difluorophenyl)methyl]-2-ethoxy-4-fluoroaniline
CID 43730035
2-ethoxy-4-fluoro-N-[(2-methylphenyl)methyl]aniline
CID 43730030
1-(2-ethoxyphenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 63001857

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-fluoro-N-[(1-methylimidazol-2-yl)methyl]aniline?
The IUPAC name of 2-ethoxy-4-fluoro-N-[(1-methylimidazol-2-yl)methyl]aniline (CID 62356406) is 2-ethoxy-4-fluoro-N-[(1-methylimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 2-ethoxy-4-fluoro-N-[(1-methylimidazol-2-yl)methyl]aniline?
The canonical SMILES for 2-ethoxy-4-fluoro-N-[(1-methylimidazol-2-yl)methyl]aniline is CCOc1cc(F)ccc1NCc1nccn1C.
What is the InChIKey of 2-ethoxy-4-fluoro-N-[(1-methylimidazol-2-yl)methyl]aniline?
The InChIKey is RFQUETILHKLYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-3-18-12-8-10(14)4-5-11(12)16-9-13-15-6-7-17(13)2/h4-8,16H,3,9H2,1-2H3.
What are the key properties of 2-ethoxy-4-fluoro-N-[(1-methylimidazol-2-yl)methyl]aniline?
2-ethoxy-4-fluoro-N-[(1-methylimidazol-2-yl)methyl]aniline has a molecular weight of 249.29 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-fluoro-N-[(1-methylimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 62356406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).