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

C12H14FN3O — CID 114262750

IUPAC3-fluoro-5-methoxy-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
SMILESCOc1cc(F)cc(NCc2nc[nH]c2C)c1
InChIInChI=1S/C12H14FN3O/c1-8-12(16-7-15-8)6-14-10-3-9(13)4-11(5-10)17-2/h3-5,7,14H,6H2,1-2H3,(H,15,16)
InChIKeyPECWECLCDIPBHK-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.48
Rot. Bonds4

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

3-fluoro-5-methoxy-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline (PubChem CID 114262750) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-fluoro-5-methoxy-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-methoxy-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
PubChem CID114262750
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name3-fluoro-5-methoxy-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
SMILESCOc1cc(F)cc(NCc2nc[nH]c2C)c1
InChIInChI=1S/C12H14FN3O/c1-8-12(16-7-15-8)6-14-10-3-9(13)4-11(5-10)17-2/h3-5,7,14H,6H2,1-2H3,(H,15,16)
InChIKeyPECWECLCDIPBHK-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

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Related Compounds

4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 62746905
2,3,4,5,6-pentafluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 115564140
4-ethoxy-3-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 113399717
3,5-dichloro-4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 62743219
N-[(5-methyl-1H-imidazol-4-yl)methyl]-1H-pyrazol-4-amine
CID 62748699
3-fluoro-5-methoxy-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 113256882
N-[(5-methyl-1H-imidazol-4-yl)methyl]pyrimidin-5-amine
CID 107587844
3-fluoro-5-methoxy-N-[(3-methylphenyl)methyl]aniline
CID 113256867
methyl 2-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]phenoxy]acetate
CID 62748889
2-methoxy-5-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 62747080
3-bromo-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107335896
2-fluoro-1-N-methyl-4-N-[(5-methyl-1H-imidazol-4-yl)methyl]-1-N-propan-2-ylbenzene-1,4-diamine
CID 62749218

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methoxy-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
The IUPAC name of 3-fluoro-5-methoxy-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline (CID 114262750) is 3-fluoro-5-methoxy-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-fluoro-5-methoxy-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
The canonical SMILES for 3-fluoro-5-methoxy-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline is COc1cc(F)cc(NCc2nc[nH]c2C)c1.
What is the InChIKey of 3-fluoro-5-methoxy-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
The InChIKey is PECWECLCDIPBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-8-12(16-7-15-8)6-14-10-3-9(13)4-11(5-10)17-2/h3-5,7,14H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-fluoro-5-methoxy-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline?
3-fluoro-5-methoxy-N-[(5-methyl-1H-imidazol-4-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-5-methoxy-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline is sourced from PubChem (CID 114262750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).