tert-butyl 2-[(E)-(3-aminophenyl)methylideneamino]oxyacetate

C13H18N2O3 — CID 19968133

IUPACtert-butyl 2-[(E)-(3-aminophenyl)methylideneamino]oxyacetate
SMILESCC(C)(C)OC(=O)CO/N=C/c1cccc(N)c1
InChIInChI=1S/C13H18N2O3/c1-13(2,3)18-12(16)9-17-15-8-10-5-4-6-11(14)7-10/h4-8H,9,14H2,1-3H3/b15-8+
InChIKeyIHFCBAUIQRISRJ-OVCLIPMQSA-N
MW250.30 g/mol
LogP1.96
Rot. Bonds4

About tert-butyl 2-[(E)-(3-aminophenyl)methylideneamino]oxyacetate

tert-butyl 2-[(E)-(3-aminophenyl)methylideneamino]oxyacetate (PubChem CID 19968133) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is tert-butyl 2-[(E)-(3-aminophenyl)methylideneamino]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-(3-aminophenyl)methylideneamino]oxyacetate
PubChem CID19968133
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nametert-butyl 2-[(E)-(3-aminophenyl)methylideneamino]oxyacetate
SMILESCC(C)(C)OC(=O)CO/N=C/c1cccc(N)c1
InChIInChI=1S/C13H18N2O3/c1-13(2,3)18-12(16)9-17-15-8-10-5-4-6-11(14)7-10/h4-8H,9,14H2,1-3H3/b15-8+
InChIKeyIHFCBAUIQRISRJ-OVCLIPMQSA-N
XLogP1.96
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(E)-(3-aminophenyl)methylideneamino]oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[(E)-(3,4-dichlorophenyl)methylideneamino]oxyacetate
CID 23519151
tert-butyl 2-[[4-[(E)-2-(3-aminophenyl)ethenyl]-3,5-dibromophenyl]methoxy]acetate
CID 11648960
tert-butyl 2-[(3-aminobenzoyl)amino]acetate
CID 20745560
tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate
CID 116686834
tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)sulfanylphenyl]methylideneamino]oxyacetate
CID 5044067
methyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 69328577
tert-butyl N-[5-[2-(3-aminophenyl)ethenyl]-3-pyridinyl]carbamate
CID 76675786
ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 144922211
(3-aminophenyl)-dimethyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]azanium
CID 118061362
2-[(3-ethoxyphenyl)methylideneamino]oxyacetic acid
CID 77013461
tert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate
CID 166025750
tert-butyl 2-(4-amino-2-methoxyphenoxy)acetate
CID 58858064

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-(3-aminophenyl)methylideneamino]oxyacetate?
The IUPAC name of tert-butyl 2-[(E)-(3-aminophenyl)methylideneamino]oxyacetate (CID 19968133) is tert-butyl 2-[(E)-(3-aminophenyl)methylideneamino]oxyacetate.
What is the SMILES notation for tert-butyl 2-[(E)-(3-aminophenyl)methylideneamino]oxyacetate?
The canonical SMILES for tert-butyl 2-[(E)-(3-aminophenyl)methylideneamino]oxyacetate is CC(C)(C)OC(=O)CO/N=C/c1cccc(N)c1.
What is the InChIKey of tert-butyl 2-[(E)-(3-aminophenyl)methylideneamino]oxyacetate?
The InChIKey is IHFCBAUIQRISRJ-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2,3)18-12(16)9-17-15-8-10-5-4-6-11(14)7-10/h4-8H,9,14H2,1-3H3/b15-8+.
What are the key properties of tert-butyl 2-[(E)-(3-aminophenyl)methylideneamino]oxyacetate?
tert-butyl 2-[(E)-(3-aminophenyl)methylideneamino]oxyacetate has a molecular weight of 250.30 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-(3-aminophenyl)methylideneamino]oxyacetate is sourced from PubChem (CID 19968133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).