methyl 3-methyl-2-[(4-methylphenyl)methylideneamino]butanoate

C14H19NO2 — CID 72956571

IUPACmethyl 3-methyl-2-[(4-methylphenyl)methylideneamino]butanoate
SMILESCOC(=O)C(/N=C/c1ccc(C)cc1)C(C)C
InChIInChI=1S/C14H19NO2/c1-10(2)13(14(16)17-4)15-9-12-7-5-11(3)6-8-12/h5-10,13H,1-4H3/b15-9+
InChIKeyWPJUFYFVYDGAQV-OQLLNIDSSA-N
MW233.31 g/mol
LogP2.61
Rot. Bonds4

About methyl 3-methyl-2-[(4-methylphenyl)methylideneamino]butanoate

methyl 3-methyl-2-[(4-methylphenyl)methylideneamino]butanoate (PubChem CID 72956571) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl 3-methyl-2-[(4-methylphenyl)methylideneamino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(4-methylphenyl)methylideneamino]butanoate
PubChem CID72956571
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl 3-methyl-2-[(4-methylphenyl)methylideneamino]butanoate
SMILESCOC(=O)C(/N=C/c1ccc(C)cc1)C(C)C
InChIInChI=1S/C14H19NO2/c1-10(2)13(14(16)17-4)15-9-12-7-5-11(3)6-8-12/h5-10,13H,1-4H3/b15-9+
InChIKeyWPJUFYFVYDGAQV-OQLLNIDSSA-N
XLogP2.61
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-methylbutanoate
CID 10377371
methyl (2S)-2-[[3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]iminomethyl]phenyl]methylideneamino]-3-methylbutanoate
CID 16754694
methyl (2S)-2-[[4-[(4-ethenylphenyl)methoxy]phenyl]methylideneamino]-3-methylbutanoate
CID 11100242
methyl 3-methyl-2-(quinolin-6-ylmethylideneamino)butanoate
CID 175059701
methyl (2S)-2-[(2-methoxyphenyl)methylideneamino]-3-methylbutanoate
CID 11482060
methyl 2-[(4-methoxyphenyl)methylideneamino]propanoate
CID 13240768
methyl 2-(benzylideneamino)-4-methylpentanoate
CID 599873
[(E)-(4-methylphenyl)methylideneamino] 4-methylpentanoate
CID 71531006
methyl 2-[(4-chlorophenyl)methylideneamino]-3-hydroxypropanoate
CID 86171147
methyl (2S)-3-methyl-2-(4-methylanilino)butanoate
CID 11356478
1-O-ethyl 2-O,3-O-dimethyl 1-[[4-(trifluoromethyl)phenyl]methylideneamino]propane-1,2,3-tricarboxylate
CID 134999102
methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
CID 15506021

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(4-methylphenyl)methylideneamino]butanoate?
The IUPAC name of methyl 3-methyl-2-[(4-methylphenyl)methylideneamino]butanoate (CID 72956571) is methyl 3-methyl-2-[(4-methylphenyl)methylideneamino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(4-methylphenyl)methylideneamino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(4-methylphenyl)methylideneamino]butanoate is COC(=O)C(/N=C/c1ccc(C)cc1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(4-methylphenyl)methylideneamino]butanoate?
The InChIKey is WPJUFYFVYDGAQV-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10(2)13(14(16)17-4)15-9-12-7-5-11(3)6-8-12/h5-10,13H,1-4H3/b15-9+.
What are the key properties of methyl 3-methyl-2-[(4-methylphenyl)methylideneamino]butanoate?
methyl 3-methyl-2-[(4-methylphenyl)methylideneamino]butanoate has a molecular weight of 233.31 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(4-methylphenyl)methylideneamino]butanoate is sourced from PubChem (CID 72956571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).