3-fluoro-4-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]aniline

C13H16FN3O — CID 54960944

IUPAC3-fluoro-4-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]aniline
SMILESCOc1ccc(NCCn2ccnc2C)cc1F
InChIInChI=1S/C13H16FN3O/c1-10-15-5-7-17(10)8-6-16-11-3-4-13(18-2)12(14)9-11/h3-5,7,9,16H,6,8H2,1-2H3
InChIKeyYGSBLGSLNQQSPD-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.45
Rot. Bonds5

About 3-fluoro-4-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]aniline

3-fluoro-4-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]aniline (PubChem CID 54960944) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]aniline
PubChem CID54960944
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name3-fluoro-4-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]aniline
SMILESCOc1ccc(NCCn2ccnc2C)cc1F
InChIInChI=1S/C13H16FN3O/c1-10-15-5-7-17(10)8-6-16-11-3-4-13(18-2)12(14)9-11/h3-5,7,9,16H,6,8H2,1-2H3
InChIKeyYGSBLGSLNQQSPD-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]aniline?
The IUPAC name of 3-fluoro-4-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]aniline (CID 54960944) is 3-fluoro-4-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]aniline.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]aniline?
The canonical SMILES for 3-fluoro-4-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]aniline is COc1ccc(NCCn2ccnc2C)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]aniline?
The InChIKey is YGSBLGSLNQQSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-10-15-5-7-17(10)8-6-16-11-3-4-13(18-2)12(14)9-11/h3-5,7,9,16H,6,8H2,1-2H3.
What are the key properties of 3-fluoro-4-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]aniline?
3-fluoro-4-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]aniline has a molecular weight of 249.29 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-[2-(2-methylimidazol-1-yl)ethyl]aniline is sourced from PubChem (CID 54960944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).