methyl 2-[3-(dimethylaminomethylideneamino)phenyl]-2-methylpropanoate

C14H20N2O2 — CID 129095723

IUPACmethyl 2-[3-(dimethylaminomethylideneamino)phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1cccc(/N=C/N(C)C)c1
InChIInChI=1S/C14H20N2O2/c1-14(2,13(17)18-5)11-7-6-8-12(9-11)15-10-16(3)4/h6-10H,1-5H3/b15-10+
InChIKeyBCGWKVZTKUZZMZ-XNTDXEJSSA-N
MW248.33 g/mol
LogP2.36
Rot. Bonds4

About methyl 2-[3-(dimethylaminomethylideneamino)phenyl]-2-methylpropanoate

methyl 2-[3-(dimethylaminomethylideneamino)phenyl]-2-methylpropanoate (PubChem CID 129095723) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is methyl 2-[3-(dimethylaminomethylideneamino)phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-(dimethylaminomethylideneamino)phenyl]-2-methylpropanoate
PubChem CID129095723
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Namemethyl 2-[3-(dimethylaminomethylideneamino)phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1cccc(/N=C/N(C)C)c1
InChIInChI=1S/C14H20N2O2/c1-14(2,13(17)18-5)11-7-6-8-12(9-11)15-10-16(3)4/h6-10H,1-5H3/b15-10+
InChIKeyBCGWKVZTKUZZMZ-XNTDXEJSSA-N
XLogP2.36
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.36
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-[3-(dimethylaminomethylideneamino)phenyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[3-(dimethylaminomethylideneamino)phenyl]-2-methylpropanoate (CID 129095723) is methyl 2-[3-(dimethylaminomethylideneamino)phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[3-(dimethylaminomethylideneamino)phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[3-(dimethylaminomethylideneamino)phenyl]-2-methylpropanoate is COC(=O)C(C)(C)c1cccc(/N=C/N(C)C)c1.
What is the InChIKey of methyl 2-[3-(dimethylaminomethylideneamino)phenyl]-2-methylpropanoate?
The InChIKey is BCGWKVZTKUZZMZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,13(17)18-5)11-7-6-8-12(9-11)15-10-16(3)4/h6-10H,1-5H3/b15-10+.
What are the key properties of methyl 2-[3-(dimethylaminomethylideneamino)phenyl]-2-methylpropanoate?
methyl 2-[3-(dimethylaminomethylideneamino)phenyl]-2-methylpropanoate has a molecular weight of 248.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(dimethylaminomethylideneamino)phenyl]-2-methylpropanoate is sourced from PubChem (CID 129095723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).