3-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-fluorobenzenecarboximidamide

C15H25FN4 — CID 107117880

IUPAC3-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(CCC)CCN(C)C)c1F
InChIInChI=1S/C15H25FN4/c1-4-8-20(10-9-19(2)3)11-12-6-5-7-13(14(12)16)15(17)18/h5-7H,4,8-11H2,1-3H3,(H3,17,18)
InChIKeyCSJLOAGRXRRHIJ-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.88
Rot. Bonds8

About 3-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-fluorobenzenecarboximidamide

3-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-fluorobenzenecarboximidamide (PubChem CID 107117880) has the molecular formula C15H25FN4 and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name3-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-fluorobenzenecarboximidamide
PubChem CID107117880
Molecular FormulaC15H25FN4
Molecular Weight280.39 g/mol
Exact Mass280.21
IUPAC Name3-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(CCC)CCN(C)C)c1F
InChIInChI=1S/C15H25FN4/c1-4-8-20(10-9-19(2)3)11-12-6-5-7-13(14(12)16)15(17)18/h5-7H,4,8-11H2,1-3H3,(H3,17,18)
InChIKeyCSJLOAGRXRRHIJ-UHFFFAOYSA-N
XLogP1.88
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.88
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'}

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Related Compounds

3-[(dipropylamino)methyl]-2-fluorobenzenecarboximidamide
CID 107117720
3-[[butan-2-yl(methyl)amino]methyl]-2-fluorobenzenecarboximidamide
CID 107117756
2-fluoro-3-[(N-methylanilino)methyl]benzenecarboximidamide
CID 107117715
2-[[butyl(ethyl)amino]methyl]benzenecarboximidamide
CID 24698282
3-(butylsulfanylmethyl)-2-fluorobenzenecarboximidamide
CID 107118475
3-[(2-ethoxyphenoxy)methyl]-2-fluorobenzenecarboximidamide
CID 107118134
3-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-2-fluorobenzenecarboximidamide
CID 107117984
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzenecarboximidamide
CID 107117783
N'-[[2-(ethylaminomethyl)phenyl]methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 62436903
2-(dipropylamino)benzenecarboximidamide
CID 28601050
2-fluoro-3-(pentan-2-yloxymethyl)benzenecarboximidamide
CID 107118250
2-fluoro-3-(heptoxymethyl)benzenecarboximidamide
CID 107118150

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-fluorobenzenecarboximidamide?
The IUPAC name of 3-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-fluorobenzenecarboximidamide (CID 107117880) is 3-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-fluorobenzenecarboximidamide.
What is the SMILES notation for 3-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-fluorobenzenecarboximidamide?
The canonical SMILES for 3-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-fluorobenzenecarboximidamide is [H]/N=C(\N)c1cccc(CN(CCC)CCN(C)C)c1F.
What is the InChIKey of 3-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-fluorobenzenecarboximidamide?
The InChIKey is CSJLOAGRXRRHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN4/c1-4-8-20(10-9-19(2)3)11-12-6-5-7-13(14(12)16)15(17)18/h5-7H,4,8-11H2,1-3H3,(H3,17,18).
What are the key properties of 3-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-fluorobenzenecarboximidamide?
3-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-fluorobenzenecarboximidamide has a molecular weight of 280.39 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-fluorobenzenecarboximidamide is sourced from PubChem (CID 107117880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).