3-[[butan-2-yl(methyl)amino]methyl]-2-fluorobenzenecarboximidamide

C13H20FN3 — CID 107117756

IUPAC3-[[butan-2-yl(methyl)amino]methyl]-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)C(C)CC)c1F
InChIInChI=1S/C13H20FN3/c1-4-9(2)17(3)8-10-6-5-7-11(12(10)14)13(15)16/h5-7,9H,4,8H2,1-3H3,(H3,15,16)
InChIKeyYXAQGIUYLSZKRI-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.34
Rot. Bonds5

About 3-[[butan-2-yl(methyl)amino]methyl]-2-fluorobenzenecarboximidamide

3-[[butan-2-yl(methyl)amino]methyl]-2-fluorobenzenecarboximidamide (PubChem CID 107117756) has the molecular formula C13H20FN3 and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-[[butan-2-yl(methyl)amino]methyl]-2-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name3-[[butan-2-yl(methyl)amino]methyl]-2-fluorobenzenecarboximidamide
PubChem CID107117756
Molecular FormulaC13H20FN3
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Name3-[[butan-2-yl(methyl)amino]methyl]-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)C(C)CC)c1F
InChIInChI=1S/C13H20FN3/c1-4-9(2)17(3)8-10-6-5-7-11(12(10)14)13(15)16/h5-7,9H,4,8H2,1-3H3,(H3,15,16)
InChIKeyYXAQGIUYLSZKRI-UHFFFAOYSA-N
XLogP2.34
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.34
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-[(dipropylamino)methyl]-2-fluorobenzenecarboximidamide
CID 107117720
2-fluoro-3-[(N-methylanilino)methyl]benzenecarboximidamide
CID 107117715
3-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-fluorobenzenecarboximidamide
CID 107117880
2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]benzenecarboximidamide
CID 62979001
3-[[butan-2-yl(methyl)amino]methyl]-2-fluoroaniline
CID 107347223
2-fluoro-3-(pentan-2-yloxymethyl)benzenecarboximidamide
CID 107118250
3-[(2-ethoxyphenoxy)methyl]-2-fluorobenzenecarboximidamide
CID 107118134
3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanimidamide
CID 104792308
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzenecarboximidamide
CID 107117783
3-(tert-butylsulfanylmethyl)-2-fluorobenzenecarboximidamide
CID 107118462
3-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-2-fluorobenzenecarboximidamide
CID 107117984
5-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 63290840

Frequently Asked Questions

What is the IUPAC name of 3-[[butan-2-yl(methyl)amino]methyl]-2-fluorobenzenecarboximidamide?
The IUPAC name of 3-[[butan-2-yl(methyl)amino]methyl]-2-fluorobenzenecarboximidamide (CID 107117756) is 3-[[butan-2-yl(methyl)amino]methyl]-2-fluorobenzenecarboximidamide.
What is the SMILES notation for 3-[[butan-2-yl(methyl)amino]methyl]-2-fluorobenzenecarboximidamide?
The canonical SMILES for 3-[[butan-2-yl(methyl)amino]methyl]-2-fluorobenzenecarboximidamide is [H]/N=C(\N)c1cccc(CN(C)C(C)CC)c1F.
What is the InChIKey of 3-[[butan-2-yl(methyl)amino]methyl]-2-fluorobenzenecarboximidamide?
The InChIKey is YXAQGIUYLSZKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3/c1-4-9(2)17(3)8-10-6-5-7-11(12(10)14)13(15)16/h5-7,9H,4,8H2,1-3H3,(H3,15,16).
What are the key properties of 3-[[butan-2-yl(methyl)amino]methyl]-2-fluorobenzenecarboximidamide?
3-[[butan-2-yl(methyl)amino]methyl]-2-fluorobenzenecarboximidamide has a molecular weight of 237.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butan-2-yl(methyl)amino]methyl]-2-fluorobenzenecarboximidamide is sourced from PubChem (CID 107117756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).