4-[(N-ethyl-3-methylanilino)methyl]-3-fluorobenzenecarboximidamide

C17H20FN3 — CID 61075864

IUPAC4-[(N-ethyl-3-methylanilino)methyl]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(CC)c2cccc(C)c2)c(F)c1
InChIInChI=1S/C17H20FN3/c1-3-21(15-6-4-5-12(2)9-15)11-14-8-7-13(17(19)20)10-16(14)18/h4-10H,3,11H2,1-2H3,(H3,19,20)
InChIKeyVDLUUCDTWQCIRF-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.44
Rot. Bonds5

About 4-[(N-ethyl-3-methylanilino)methyl]-3-fluorobenzenecarboximidamide

4-[(N-ethyl-3-methylanilino)methyl]-3-fluorobenzenecarboximidamide (PubChem CID 61075864) has the molecular formula C17H20FN3 and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-[(N-ethyl-3-methylanilino)methyl]-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[(N-ethyl-3-methylanilino)methyl]-3-fluorobenzenecarboximidamide
PubChem CID61075864
Molecular FormulaC17H20FN3
Molecular Weight285.37 g/mol
Exact Mass285.16
IUPAC Name4-[(N-ethyl-3-methylanilino)methyl]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(CC)c2cccc(C)c2)c(F)c1
InChIInChI=1S/C17H20FN3/c1-3-21(15-6-4-5-12(2)9-15)11-14-8-7-13(17(19)20)10-16(14)18/h4-10H,3,11H2,1-2H3,(H3,19,20)
InChIKeyVDLUUCDTWQCIRF-UHFFFAOYSA-N
XLogP3.44
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.44
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

3-fluoro-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 43571163
2-(N-ethyl-3-methylanilino)ethanimidamide
CID 61075863
3-[(2,4-difluorophenyl)methyl-methylamino]benzenecarboximidamide
CID 62970652
4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide
CID 61446080
3-fluoro-4-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide
CID 43572176
2-[(N-ethylanilino)methyl]-5-fluorobenzenecarboximidamide
CID 63290879
2-[(N-ethyl-3-methylanilino)methyl]-4-fluoroaniline
CID 61076053
3-fluoro-4-[[2-methylpropyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 79490942
4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarboximidamide
CID 61417008
3-(N-ethyl-3-methylanilino)propanimidamide;dihydrochloride
CID 42614728
4-(diethylamino)-3,5-difluorobenzenecarboximidamide
CID 81293229
2-(N-ethyl-3-methylanilino)benzenecarboximidamide
CID 61075693

Frequently Asked Questions

What is the IUPAC name of 4-[(N-ethyl-3-methylanilino)methyl]-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-[(N-ethyl-3-methylanilino)methyl]-3-fluorobenzenecarboximidamide (CID 61075864) is 4-[(N-ethyl-3-methylanilino)methyl]-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-[(N-ethyl-3-methylanilino)methyl]-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-[(N-ethyl-3-methylanilino)methyl]-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(CN(CC)c2cccc(C)c2)c(F)c1.
What is the InChIKey of 4-[(N-ethyl-3-methylanilino)methyl]-3-fluorobenzenecarboximidamide?
The InChIKey is VDLUUCDTWQCIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3/c1-3-21(15-6-4-5-12(2)9-15)11-14-8-7-13(17(19)20)10-16(14)18/h4-10H,3,11H2,1-2H3,(H3,19,20).
What are the key properties of 4-[(N-ethyl-3-methylanilino)methyl]-3-fluorobenzenecarboximidamide?
4-[(N-ethyl-3-methylanilino)methyl]-3-fluorobenzenecarboximidamide has a molecular weight of 285.37 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-ethyl-3-methylanilino)methyl]-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 61075864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).