5-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide

C14H22FN3 — CID 63290840

IUPAC5-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1CN(C)C(CC)CC
InChIInChI=1S/C14H22FN3/c1-4-12(5-2)18(3)9-10-6-7-11(15)8-13(10)14(16)17/h6-8,12H,4-5,9H2,1-3H3,(H3,16,17)
InChIKeySJLSBELAFQWBIS-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.73
Rot. Bonds6

About 5-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide

5-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide (PubChem CID 63290840) has the molecular formula C14H22FN3 and a molecular weight of 251.35 g/mol. Its IUPAC name is 5-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
PubChem CID63290840
Molecular FormulaC14H22FN3
Molecular Weight251.35 g/mol
Exact Mass251.18
IUPAC Name5-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1CN(C)C(CC)CC
InChIInChI=1S/C14H22FN3/c1-4-12(5-2)18(3)9-10-6-7-11(15)8-13(10)14(16)17/h6-8,12H,4-5,9H2,1-3H3,(H3,16,17)
InChIKeySJLSBELAFQWBIS-UHFFFAOYSA-N
XLogP2.73
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.73
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'}

Analyze 5-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-cyclopropylethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide
CID 63290799
3-fluoro-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 43571163
2-[[2-ethoxyethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide
CID 81056626
2-[(N-ethylanilino)methyl]-5-fluorobenzenecarboximidamide
CID 63290879
2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-fluorobenzenecarboximidamide
CID 63290672
5-fluoro-2-[[methyl(2-phenylethyl)amino]methyl]benzenecarboximidamide
CID 65488750
5-fluoro-2-(methylsulfanylmethyl)benzenecarboximidamide
CID 63291251
5-fluoro-2-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzenecarboximidamide
CID 63290670
5-fluoro-2-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 63291250
5-fluoro-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzenecarboximidamide
CID 63290756
4-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 114014609
5-fluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 104552055

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 5-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide (CID 63290840) is 5-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 5-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cc(F)ccc1CN(C)C(CC)CC.
What is the InChIKey of 5-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide?
The InChIKey is SJLSBELAFQWBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3/c1-4-12(5-2)18(3)9-10-6-7-11(15)8-13(10)14(16)17/h6-8,12H,4-5,9H2,1-3H3,(H3,16,17).
What are the key properties of 5-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide?
5-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide has a molecular weight of 251.35 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 63290840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).