methyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate

C14H20N2O2 — CID 91726799

IUPACmethyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate
SMILESCOC(=O)CC(/N=C/N(C)C)c1ccc(C)cc1
InChIInChI=1S/C14H20N2O2/c1-11-5-7-12(8-6-11)13(9-14(17)18-4)15-10-16(2)3/h5-8,10,13H,9H2,1-4H3/b15-10+
InChIKeyYTGWOQVCFBROLR-XNTDXEJSSA-N
MW248.33 g/mol
LogP2.19
Rot. Bonds5

About methyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate

methyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate (PubChem CID 91726799) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is methyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate
PubChem CID91726799
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Namemethyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate
SMILESCOC(=O)CC(/N=C/N(C)C)c1ccc(C)cc1
InChIInChI=1S/C14H20N2O2/c1-11-5-7-12(8-6-11)13(9-14(17)18-4)15-10-16(2)3/h5-8,10,13H,9H2,1-4H3/b15-10+
InChIKeyYTGWOQVCFBROLR-XNTDXEJSSA-N
XLogP2.19
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.19
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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Related Compounds

N-(amino(imino)methyl)-3-phenyl--alanine
CID 240906
methyl (3R)-3-amino-3-(4-methylphenyl)propanoate hydrochloride
CID 70345091
DL-Phenylalanine, N-dimethylaminomethylene-, methyl ester
CID 14977446
p-Fluoro-L-phenylalanine, N-dimethylaminomethylene-, methyl ester
CID 91717897
p-Fluoro-L-phenylalanine, N-dimethylaminomethylene-, ethyl ester
CID 91722525
3-Amino-3-(4-fluorophenyl)propionic acid, N-dimethylaminomethylene-, ethyl ester
CID 91727269
DL-2-fluorophenylglycine, N-dimethylaminomethylene-, ethyl ester
CID 91727271
DL-2-fluorophenylglycine, N-dimethylaminomethylene-, methyl ester
CID 91727272
3-Amino-3-(4-fluorophenyl)propionic acid, N-dimethylaminomethylene-, methyl ester
CID 91727273
methyl (3S)-3-amino-3-(4-methylphenyl)propanoate hydrochloride
CID 165597209
sodium (2R)-2-(dimethylaminomethylideneamino)-2-phenylacetate
CID 23692154
ethyl 1,6-dimethyl-4-phenyl-4H-pyrimidine-5-carboxylate
CID 13640364

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate?
The IUPAC name of methyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate (CID 91726799) is methyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate.
What is the SMILES notation for methyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate?
The canonical SMILES for methyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate is COC(=O)CC(/N=C/N(C)C)c1ccc(C)cc1.
What is the InChIKey of methyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate?
The InChIKey is YTGWOQVCFBROLR-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11-5-7-12(8-6-11)13(9-14(17)18-4)15-10-16(2)3/h5-8,10,13H,9H2,1-4H3/b15-10+.
What are the key properties of methyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate?
methyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate has a molecular weight of 248.33 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethylaminomethylideneamino)-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 91726799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).