[(E)-benzylideneamino] 2,2-dimethylpropanoate

C12H15NO2 — CID 10726926

IUPAC[(E)-benzylideneamino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O/N=C/c1ccccc1
InChIInChI=1S/C12H15NO2/c1-12(2,3)11(14)15-13-9-10-7-5-4-6-8-10/h4-9H,1-3H3/b13-9+
InChIKeyJDYUZRGUHSJDRV-UKTHLTGXSA-N
MW205.26 g/mol
LogP2.61
Rot. Bonds2

About [(E)-benzylideneamino] 2,2-dimethylpropanoate

[(E)-benzylideneamino] 2,2-dimethylpropanoate (PubChem CID 10726926) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is [(E)-benzylideneamino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-benzylideneamino] 2,2-dimethylpropanoate
PubChem CID10726926
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name[(E)-benzylideneamino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O/N=C/c1ccccc1
InChIInChI=1S/C12H15NO2/c1-12(2,3)11(14)15-13-9-10-7-5-4-6-8-10/h4-9H,1-3H3/b13-9+
InChIKeyJDYUZRGUHSJDRV-UKTHLTGXSA-N
XLogP2.61
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-(benzylideneamino)propanoate
CID 583372
N-methyl-alpha-phenylnitrone
CID 819870
Methyl [(phenylmethylidene)amino]acetate
CID 4169153
3-[(E)-benzylideneamino]oxypropanoic acid
CID 10081303
O-Methylbenzaldoxime
CID 520653
Benzaldehyde, O-methyloxime
CID 5352920
l-Alanine, N-(phenylmethylene)-, methyl ester
CID 1478228
3-[(Z)-benzylideneamino]oxypropanoic acid
CID 15627867
Ethyl 2-(benzylideneamino)acetate
CID 357745
1-({[(1Z)-1-phenylethylidene]amino}oxy)ethanone
CID 5380360
2-((1E)-2-phenyl-1-azavinyloxy)acetic acid
CID 6901039
Methanamine, N-(phenylmethylene)-, N-oxide
CID 102400

Frequently Asked Questions

What is the IUPAC name of [(E)-benzylideneamino] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-benzylideneamino] 2,2-dimethylpropanoate (CID 10726926) is [(E)-benzylideneamino] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-benzylideneamino] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-benzylideneamino] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O/N=C/c1ccccc1.
What is the InChIKey of [(E)-benzylideneamino] 2,2-dimethylpropanoate?
The InChIKey is JDYUZRGUHSJDRV-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H15NO2/c1-12(2,3)11(14)15-13-9-10-7-5-4-6-8-10/h4-9H,1-3H3/b13-9+.
What are the key properties of [(E)-benzylideneamino] 2,2-dimethylpropanoate?
[(E)-benzylideneamino] 2,2-dimethylpropanoate has a molecular weight of 205.26 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-benzylideneamino] 2,2-dimethylpropanoate is sourced from PubChem (CID 10726926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).