2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-fluorobenzenecarboximidamide

C16H17BrFN3 — CID 63290672

IUPAC2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1CN(C)Cc1ccc(Br)cc1
InChIInChI=1S/C16H17BrFN3/c1-21(9-11-2-5-13(17)6-3-11)10-12-4-7-14(18)8-15(12)16(19)20/h2-8H,9-10H2,1H3,(H3,19,20)
InChIKeyARSIYDKXYUOCOG-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.50
Rot. Bonds5

About 2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-fluorobenzenecarboximidamide

2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-fluorobenzenecarboximidamide (PubChem CID 63290672) has the molecular formula C16H17BrFN3 and a molecular weight of 350.24 g/mol. Its IUPAC name is 2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-fluorobenzenecarboximidamide
PubChem CID63290672
Molecular FormulaC16H17BrFN3
Molecular Weight350.24 g/mol
Exact Mass349.06
IUPAC Name2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1CN(C)Cc1ccc(Br)cc1
InChIInChI=1S/C16H17BrFN3/c1-21(9-11-2-5-13(17)6-3-11)10-12-4-7-14(18)8-15(12)16(19)20/h2-8H,9-10H2,1H3,(H3,19,20)
InChIKeyARSIYDKXYUOCOG-UHFFFAOYSA-N
XLogP3.50
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzenecarboximidamide
CID 63290756
5-fluoro-2-[[methyl(2-phenylethyl)amino]methyl]benzenecarboximidamide
CID 65488750
5-fluoro-2-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzenecarboximidamide
CID 63290670
2-[[2-ethoxyethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide
CID 81056626
2-[(4-bromophenoxy)methyl]-5-fluorobenzenecarboximidamide
CID 63290597
5-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 63290840
3-[[(2-bromo-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 62967389
2-[[1-cyclopropylethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide
CID 63290799
2-[(N-ethylanilino)methyl]-5-fluorobenzenecarboximidamide
CID 63290879
5-fluoro-2-(methylsulfanylmethyl)benzenecarboximidamide
CID 63291251
5-fluoro-2-[[methyl(oxan-3-ylmethyl)amino]methyl]benzenecarboximidamide
CID 63711867
5-fluoro-2-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 63291250

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-fluorobenzenecarboximidamide?
The IUPAC name of 2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-fluorobenzenecarboximidamide (CID 63290672) is 2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-fluorobenzenecarboximidamide.
What is the SMILES notation for 2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-fluorobenzenecarboximidamide?
The canonical SMILES for 2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-fluorobenzenecarboximidamide is [H]/N=C(\N)c1cc(F)ccc1CN(C)Cc1ccc(Br)cc1.
What is the InChIKey of 2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-fluorobenzenecarboximidamide?
The InChIKey is ARSIYDKXYUOCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN3/c1-21(9-11-2-5-13(17)6-3-11)10-12-4-7-14(18)8-15(12)16(19)20/h2-8H,9-10H2,1H3,(H3,19,20).
What are the key properties of 2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-fluorobenzenecarboximidamide?
2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-fluorobenzenecarboximidamide has a molecular weight of 350.24 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-fluorobenzenecarboximidamide is sourced from PubChem (CID 63290672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).