3-[(4-chloro-2-fluorophenyl)methyl-(2-methoxyethyl)amino]propanimidamide

C13H19ClFN3O — CID 114849629

IUPAC3-[(4-chloro-2-fluorophenyl)methyl-(2-methoxyethyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CCOC)Cc1ccc(Cl)cc1F
InChIInChI=1S/C13H19ClFN3O/c1-19-7-6-18(5-4-13(16)17)9-10-2-3-11(14)8-12(10)15/h2-3,8H,4-7,9H2,1H3,(H3,16,17)
InChIKeyFMIZPYSDIWWEFU-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.25
Rot. Bonds8

About 3-[(4-chloro-2-fluorophenyl)methyl-(2-methoxyethyl)amino]propanimidamide

3-[(4-chloro-2-fluorophenyl)methyl-(2-methoxyethyl)amino]propanimidamide (PubChem CID 114849629) has the molecular formula C13H19ClFN3O and a molecular weight of 287.77 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorophenyl)methyl-(2-methoxyethyl)amino]propanimidamide.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorophenyl)methyl-(2-methoxyethyl)amino]propanimidamide
PubChem CID114849629
Molecular FormulaC13H19ClFN3O
Molecular Weight287.77 g/mol
Exact Mass287.12
IUPAC Name3-[(4-chloro-2-fluorophenyl)methyl-(2-methoxyethyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CCOC)Cc1ccc(Cl)cc1F
InChIInChI=1S/C13H19ClFN3O/c1-19-7-6-18(5-4-13(16)17)9-10-2-3-11(14)8-12(10)15/h2-3,8H,4-7,9H2,1H3,(H3,16,17)
InChIKeyFMIZPYSDIWWEFU-UHFFFAOYSA-N
XLogP2.25
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.25
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

(4-Chlorophenyl)-(2,6-dimethylmorpholin-4-yl)methanimine
CID 2806665
3-[(2-Chloro-4-fluorophenyl)methyl-methylamino]propanimidamide
CID 28387427
N-[(4-chloro-3-fluorophenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine
CID 53611485
3-[(2-Chloro-6-fluorophenyl)methyl-ethylamino]-2-methylpropanimidamide
CID 54988272
3-[(2-Chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanimidamide
CID 54988816
3-[(2-Chloro-4-fluorophenyl)methyl-methylamino]-2-methylpropanimidamide
CID 54991597
3-[(2-Chloro-6-fluorophenyl)methyl-methylamino]-2-methylpropanimidamide
CID 54992093
3-[(2-chloro-4-fluorophenyl)methyl-ethylamino]-N'-hydroxypropanimidamide
CID 54992540
3-[(2-Chloro-6-fluorophenyl)methyl-ethylamino]propanimidamide
CID 54992547
3-[(2-Chloro-4-fluorophenyl)methyl-ethylamino]propanimidamide
CID 54992598
3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]-N'-hydroxypropanimidamide
CID 54992749
3-[(2-Chloro-6-fluorophenyl)methyl-propan-2-ylamino]propanimidamide
CID 54996527

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl-(2-methoxyethyl)amino]propanimidamide?
The IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl-(2-methoxyethyl)amino]propanimidamide (CID 114849629) is 3-[(4-chloro-2-fluorophenyl)methyl-(2-methoxyethyl)amino]propanimidamide.
What is the SMILES notation for 3-[(4-chloro-2-fluorophenyl)methyl-(2-methoxyethyl)amino]propanimidamide?
The canonical SMILES for 3-[(4-chloro-2-fluorophenyl)methyl-(2-methoxyethyl)amino]propanimidamide is [H]/N=C(\N)CCN(CCOC)Cc1ccc(Cl)cc1F.
What is the InChIKey of 3-[(4-chloro-2-fluorophenyl)methyl-(2-methoxyethyl)amino]propanimidamide?
The InChIKey is FMIZPYSDIWWEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN3O/c1-19-7-6-18(5-4-13(16)17)9-10-2-3-11(14)8-12(10)15/h2-3,8H,4-7,9H2,1H3,(H3,16,17).
What are the key properties of 3-[(4-chloro-2-fluorophenyl)methyl-(2-methoxyethyl)amino]propanimidamide?
3-[(4-chloro-2-fluorophenyl)methyl-(2-methoxyethyl)amino]propanimidamide has a molecular weight of 287.77 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluorophenyl)methyl-(2-methoxyethyl)amino]propanimidamide is sourced from PubChem (CID 114849629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).