3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanimidamide

C13H20FN3O — CID 104792308

IUPAC3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanimidamide
SMILES[H]/N=C(\N)CC(C)N(C)Cc1cccc(OC)c1F
InChIInChI=1S/C13H20FN3O/c1-9(7-12(15)16)17(2)8-10-5-4-6-11(18-3)13(10)14/h4-6,9H,7-8H2,1-3H3,(H3,15,16)
InChIKeyCPNUJKFLIAYKQK-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.98
Rot. Bonds6

About 3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanimidamide

3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanimidamide (PubChem CID 104792308) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanimidamide.

Molecular Properties

Compound Name3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanimidamide
PubChem CID104792308
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanimidamide
SMILES[H]/N=C(\N)CC(C)N(C)Cc1cccc(OC)c1F
InChIInChI=1S/C13H20FN3O/c1-9(7-12(15)16)17(2)8-10-5-4-6-11(18-3)13(10)14/h4-6,9H,7-8H2,1-3H3,(H3,15,16)
InChIKeyCPNUJKFLIAYKQK-UHFFFAOYSA-N
XLogP1.98
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.98
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-[[butan-2-yl(methyl)amino]methyl]-2-fluorobenzenecarboximidamide
CID 107117756
3-[(2,3-difluorophenyl)methyl-methylamino]butanethioamide
CID 55176274
3-[(2-chlorophenyl)methyl-methylamino]pentanimidamide
CID 61417055
2-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]ethanol
CID 113453837
3-(2-methoxyphenyl)sulfanylbutanimidamide
CID 61291684
1-[(2-methoxyphenyl)methyl-methylamino]ethanol
CID 67668408
1-(aminomethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]-N-methylcycloheptan-1-amine
CID 104791379
2-[1-(2-methoxyphenyl)propan-2-yl-methylamino]butanimidamide
CID 65488377
4-amino-1-(2-fluoro-3-methoxyphenyl)pentan-2-one
CID 116555997
4-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylpentan-2-one
CID 116612356
3-(2,3-difluorophenoxy)butanimidamide
CID 114988073
3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile
CID 104792113

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanimidamide?
The IUPAC name of 3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanimidamide (CID 104792308) is 3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanimidamide.
What is the SMILES notation for 3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanimidamide?
The canonical SMILES for 3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanimidamide is [H]/N=C(\N)CC(C)N(C)Cc1cccc(OC)c1F.
What is the InChIKey of 3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanimidamide?
The InChIKey is CPNUJKFLIAYKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-9(7-12(15)16)17(2)8-10-5-4-6-11(18-3)13(10)14/h4-6,9H,7-8H2,1-3H3,(H3,15,16).
What are the key properties of 3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanimidamide?
3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanimidamide has a molecular weight of 253.32 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanimidamide is sourced from PubChem (CID 104792308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).