3-fluoro-2-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline

C12H14FN3 — CID 66117080

IUPAC3-fluoro-2-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline
SMILESCc1c(F)cccc1NCc1cncn1C
InChIInChI=1S/C12H14FN3/c1-9-11(13)4-3-5-12(9)15-7-10-6-14-8-16(10)2/h3-6,8,15H,7H2,1-2H3
InChIKeyFKXRGNWQWBRVSW-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.48
Rot. Bonds3

About 3-fluoro-2-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline

3-fluoro-2-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline (PubChem CID 66117080) has the molecular formula C12H14FN3 and a molecular weight of 219.26 g/mol. Its IUPAC name is 3-fluoro-2-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-2-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline
PubChem CID66117080
Molecular FormulaC12H14FN3
Molecular Weight219.26 g/mol
Exact Mass219.12
IUPAC Name3-fluoro-2-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline
SMILESCc1c(F)cccc1NCc1cncn1C
InChIInChI=1S/C12H14FN3/c1-9-11(13)4-3-5-12(9)15-7-10-6-14-8-16(10)2/h3-6,8,15H,7H2,1-2H3
InChIKeyFKXRGNWQWBRVSW-UHFFFAOYSA-N
XLogP2.48
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzenesulfonamide
CID 66117075
2-methyl-3-[(3-methylimidazol-4-yl)methylamino]benzoic acid
CID 66116637
4-chloro-2-fluoro-N-[(3-methylimidazol-4-yl)methyl]aniline
CID 66117263
N-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)aniline
CID 66119312
5-bromo-2-fluoro-N-[(3-methylimidazol-4-yl)methyl]aniline
CID 66117863
4-chloro-3-fluoro-N-[(3-methylimidazol-4-yl)methyl]aniline
CID 66118526
N-[(1-ethylpyrrol-2-yl)methyl]-3-fluoro-2-methylaniline
CID 66444011
3-fluoro-N-(1H-imidazol-5-ylmethyl)-2-methylaniline
CID 62762313
N-[(3-methylimidazol-4-yl)methyl]-2-pyrrolidin-1-ylaniline
CID 66117239
3-bromo-N-[(3-methylimidazol-4-yl)methyl]aniline;dihydrochloride
CID 154829073
2-fluoro-3-methyl-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 114254514
4-chloro-N-[(3-methylimidazol-4-yl)methyl]pyridin-3-amine
CID 83166533

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline?
The IUPAC name of 3-fluoro-2-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline (CID 66117080) is 3-fluoro-2-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-fluoro-2-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline?
The canonical SMILES for 3-fluoro-2-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline is Cc1c(F)cccc1NCc1cncn1C.
What is the InChIKey of 3-fluoro-2-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline?
The InChIKey is FKXRGNWQWBRVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3/c1-9-11(13)4-3-5-12(9)15-7-10-6-14-8-16(10)2/h3-6,8,15H,7H2,1-2H3.
What are the key properties of 3-fluoro-2-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline?
3-fluoro-2-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline has a molecular weight of 219.26 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline is sourced from PubChem (CID 66117080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).