methyl 2-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate

C13H17FN2O2 — CID 91717897

IUPACmethyl 2-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1)/N=C/N(C)C
InChIInChI=1S/C13H17FN2O2/c1-16(2)9-15-12(13(17)18-3)8-10-4-6-11(14)7-5-10/h4-7,9,12H,8H2,1-3H3/b15-9+
InChIKeyCGXMYDPHKSASGO-OQLLNIDSSA-N
MW252.29 g/mol
LogP1.50
Rot. Bonds5

About methyl 2-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate

methyl 2-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate (PubChem CID 91717897) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is methyl 2-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate
PubChem CID91717897
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Namemethyl 2-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1)/N=C/N(C)C
InChIInChI=1S/C13H17FN2O2/c1-16(2)9-15-12(13(17)18-3)8-10-4-6-11(14)7-5-10/h4-7,9,12H,8H2,1-3H3/b15-9+
InChIKeyCGXMYDPHKSASGO-OQLLNIDSSA-N
XLogP1.50
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.50
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl 2-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate (CID 91717897) is methyl 2-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 2-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl 2-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate is COC(=O)C(Cc1ccc(F)cc1)/N=C/N(C)C.
What is the InChIKey of methyl 2-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate?
The InChIKey is CGXMYDPHKSASGO-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-16(2)9-15-12(13(17)18-3)8-10-4-6-11(14)7-5-10/h4-7,9,12H,8H2,1-3H3/b15-9+.
What are the key properties of methyl 2-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate?
methyl 2-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate has a molecular weight of 252.29 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dimethylaminomethylideneamino)-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 91717897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).