3-fluoro-4-methoxy-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline

C12H14FN3O — CID 55114838

IUPAC3-fluoro-4-methoxy-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline
SMILESCOc1ccc(NCc2cnc(C)[nH]2)cc1F
InChIInChI=1S/C12H14FN3O/c1-8-14-6-10(16-8)7-15-9-3-4-12(17-2)11(13)5-9/h3-6,15H,7H2,1-2H3,(H,14,16)
InChIKeyBDOBCYODFOCXIZ-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.48
Rot. Bonds4

About 3-fluoro-4-methoxy-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline

3-fluoro-4-methoxy-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline (PubChem CID 55114838) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline
PubChem CID55114838
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name3-fluoro-4-methoxy-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline
SMILESCOc1ccc(NCc2cnc(C)[nH]2)cc1F
InChIInChI=1S/C12H14FN3O/c1-8-14-6-10(16-8)7-15-9-3-4-12(17-2)11(13)5-9/h3-6,15H,7H2,1-2H3,(H,14,16)
InChIKeyBDOBCYODFOCXIZ-UHFFFAOYSA-N
XLogP2.48
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-methoxy-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline 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

6-methoxy-N-[(2-methyl-1H-imidazol-5-yl)methyl]pyridin-3-amine
CID 62741207
3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663743
3-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-propoxyaniline
CID 55114654
4-bromo-3-methyl-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline
CID 62742136
2,2-difluoro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzodioxol-5-amine
CID 62743237
N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-propan-2-yloxyaniline
CID 62743816
4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline
CID 59728218
N-[(2-aminophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 66385653
N-[(2-bromo-5-fluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43380826
4-chloro-2-fluoro-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline
CID 62743265
3-fluoro-4-methoxy-N-[(5-methylfuran-2-yl)methyl]aniline
CID 43380614
N-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-4-methoxyaniline
CID 43380507

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline?
The IUPAC name of 3-fluoro-4-methoxy-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline (CID 55114838) is 3-fluoro-4-methoxy-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline?
The canonical SMILES for 3-fluoro-4-methoxy-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline is COc1ccc(NCc2cnc(C)[nH]2)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline?
The InChIKey is BDOBCYODFOCXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-8-14-6-10(16-8)7-15-9-3-4-12(17-2)11(13)5-9/h3-6,15H,7H2,1-2H3,(H,14,16).
What are the key properties of 3-fluoro-4-methoxy-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline?
3-fluoro-4-methoxy-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline has a molecular weight of 235.26 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline is sourced from PubChem (CID 55114838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).