4-[(N-ethyl-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide

C16H18FN3O — CID 76931366

IUPAC4-[(N-ethyl-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCCN(Cc1ccc(C(N)=NO)cc1)c1ccccc1F
InChIInChI=1S/C16H18FN3O/c1-2-20(15-6-4-3-5-14(15)17)11-12-7-9-13(10-8-12)16(18)19-21/h3-10,21H,2,11H2,1H3,(H2,18,19)
InChIKeyNLGHMANGEIKVLQ-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.95
Rot. Bonds5

About 4-[(N-ethyl-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide

4-[(N-ethyl-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 76931366) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-[(N-ethyl-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(N-ethyl-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID76931366
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name4-[(N-ethyl-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCCN(Cc1ccc(C(N)=NO)cc1)c1ccccc1F
InChIInChI=1S/C16H18FN3O/c1-2-20(15-6-4-3-5-14(15)17)11-12-7-9-13(10-8-12)16(18)19-21/h3-10,21H,2,11H2,1H3,(H2,18,19)
InChIKeyNLGHMANGEIKVLQ-UHFFFAOYSA-N
XLogP2.95
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(N-ethyl-2-fluoroanilino)methyl]-2,6-difluorophenol
CID 82981844
4-[[ethyl(methyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 43263456
4-[ethyl(thiophen-2-ylmethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76904138
3-[(N-ethyl-2-fluoroanilino)methyl]phenol
CID 82981692
4-[ethyl(2-hydroxyethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 54879747
N-[(3-bromo-5-fluorophenyl)methyl]-N-ethyl-2-fluoroaniline
CID 79706205
2-[benzyl(ethyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76939093
4-[ethyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 60981592
N-[[2-(aminomethyl)-4-pyridinyl]methyl]-N-ethyl-2-fluoroaniline
CID 63887475
4-[2-ethoxyethyl(ethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77017437
N'-(2-fluorophenyl)-N'-[(4-fluorophenyl)methyl]ethane-1,2-diamine
CID 28771458
N-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]-N-phenylbenzamide
CID 43333185

Frequently Asked Questions

What is the IUPAC name of 4-[(N-ethyl-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[(N-ethyl-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide (CID 76931366) is 4-[(N-ethyl-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[(N-ethyl-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[(N-ethyl-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide is CCN(Cc1ccc(C(N)=NO)cc1)c1ccccc1F.
What is the InChIKey of 4-[(N-ethyl-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is NLGHMANGEIKVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-2-20(15-6-4-3-5-14(15)17)11-12-7-9-13(10-8-12)16(18)19-21/h3-10,21H,2,11H2,1H3,(H2,18,19).
What are the key properties of 4-[(N-ethyl-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide?
4-[(N-ethyl-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 287.34 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-ethyl-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 76931366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).