N-[(3-ethylimidazol-4-yl)methyl]-3-fluoro-4-methoxyaniline

C13H16FN3O — CID 66135424

IUPACN-[(3-ethylimidazol-4-yl)methyl]-3-fluoro-4-methoxyaniline
SMILESCCn1cncc1CNc1ccc(OC)c(F)c1
InChIInChI=1S/C13H16FN3O/c1-3-17-9-15-7-11(17)8-16-10-4-5-13(18-2)12(14)6-10/h4-7,9,16H,3,8H2,1-2H3
InChIKeyKUSWPFIJEGCYEL-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.66
Rot. Bonds5

About N-[(3-ethylimidazol-4-yl)methyl]-3-fluoro-4-methoxyaniline

N-[(3-ethylimidazol-4-yl)methyl]-3-fluoro-4-methoxyaniline (PubChem CID 66135424) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is N-[(3-ethylimidazol-4-yl)methyl]-3-fluoro-4-methoxyaniline.

Molecular Properties

Compound NameN-[(3-ethylimidazol-4-yl)methyl]-3-fluoro-4-methoxyaniline
PubChem CID66135424
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC NameN-[(3-ethylimidazol-4-yl)methyl]-3-fluoro-4-methoxyaniline
SMILESCCn1cncc1CNc1ccc(OC)c(F)c1
InChIInChI=1S/C13H16FN3O/c1-3-17-9-15-7-11(17)8-16-10-4-5-13(18-2)12(14)6-10/h4-7,9,16H,3,8H2,1-2H3
InChIKeyKUSWPFIJEGCYEL-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3-ethylimidazol-4-yl)methyl]-3-fluoro-4-methoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 66135281
3-chloro-4-ethoxy-N-[(3-ethylimidazol-4-yl)methyl]aniline
CID 66134229
3-bromo-4-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66132384
N-[(3-ethylimidazol-4-yl)methyl]-3-iodo-4-methylaniline
CID 66134200
4-bromo-N-[(3-ethylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline
CID 66133375
methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate
CID 66133977
N-[(3-ethylimidazol-4-yl)methyl]-2,3,4-trifluoroaniline
CID 66118850
2-chloro-5-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66135638
4-fluoro-2-methoxy-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66129575
N-[(3-ethylimidazol-4-yl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 66135636
N-[(3-ethylimidazol-4-yl)methyl]-3-methyl-4-nitroaniline
CID 66133434
3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663743

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethylimidazol-4-yl)methyl]-3-fluoro-4-methoxyaniline?
The IUPAC name of N-[(3-ethylimidazol-4-yl)methyl]-3-fluoro-4-methoxyaniline (CID 66135424) is N-[(3-ethylimidazol-4-yl)methyl]-3-fluoro-4-methoxyaniline.
What is the SMILES notation for N-[(3-ethylimidazol-4-yl)methyl]-3-fluoro-4-methoxyaniline?
The canonical SMILES for N-[(3-ethylimidazol-4-yl)methyl]-3-fluoro-4-methoxyaniline is CCn1cncc1CNc1ccc(OC)c(F)c1.
What is the InChIKey of N-[(3-ethylimidazol-4-yl)methyl]-3-fluoro-4-methoxyaniline?
The InChIKey is KUSWPFIJEGCYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-3-17-9-15-7-11(17)8-16-10-4-5-13(18-2)12(14)6-10/h4-7,9,16H,3,8H2,1-2H3.
What are the key properties of N-[(3-ethylimidazol-4-yl)methyl]-3-fluoro-4-methoxyaniline?
N-[(3-ethylimidazol-4-yl)methyl]-3-fluoro-4-methoxyaniline has a molecular weight of 249.29 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethylimidazol-4-yl)methyl]-3-fluoro-4-methoxyaniline is sourced from PubChem (CID 66135424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).