N-ethyl-4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline

C13H16FN3O — CID 24948075

IUPACN-ethyl-4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline
SMILESCCN(Cc1cnc[nH]1)c1ccc(F)c(OC)c1
InChIInChI=1S/C13H16FN3O/c1-3-17(8-10-7-15-9-16-10)11-4-5-12(14)13(6-11)18-2/h4-7,9H,3,8H2,1-2H3,(H,15,16)
InChIKeyPMGBVLSGGPLZJM-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.58
Rot. Bonds5

About N-ethyl-4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline

N-ethyl-4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline (PubChem CID 24948075) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is N-ethyl-4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline.

Molecular Properties

Compound NameN-ethyl-4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline
PubChem CID24948075
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC NameN-ethyl-4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline
SMILESCCN(Cc1cnc[nH]1)c1ccc(F)c(OC)c1
InChIInChI=1S/C13H16FN3O/c1-3-17(8-10-7-15-9-16-10)11-4-5-12(14)13(6-11)18-2/h4-7,9H,3,8H2,1-2H3,(H,15,16)
InChIKeyPMGBVLSGGPLZJM-UHFFFAOYSA-N
XLogP2.58
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline?
The IUPAC name of N-ethyl-4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline (CID 24948075) is N-ethyl-4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline.
What is the SMILES notation for N-ethyl-4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline?
The canonical SMILES for N-ethyl-4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline is CCN(Cc1cnc[nH]1)c1ccc(F)c(OC)c1.
What is the InChIKey of N-ethyl-4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline?
The InChIKey is PMGBVLSGGPLZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-3-17(8-10-7-15-9-16-10)11-4-5-12(14)13(6-11)18-2/h4-7,9H,3,8H2,1-2H3,(H,15,16).
What are the key properties of N-ethyl-4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline?
N-ethyl-4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline has a molecular weight of 249.29 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline is sourced from PubChem (CID 24948075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).