2-[(Z)-1-phenylbutan-2-ylideneamino]oxyacetic acid

C12H15NO3 — CID 79007723

IUPAC2-[(Z)-1-phenylbutan-2-ylideneamino]oxyacetic acid
SMILESCC/C(Cc1ccccc1)=N/OCC(=O)O
InChIInChI=1S/C12H15NO3/c1-2-11(13-16-9-12(14)15)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,15)/b13-11-
InChIKeyDWXSMOWNHFZVIV-QBFSEMIESA-N
MW221.26 g/mol
LogP2.10
Rot. Bonds6

About 2-[(Z)-1-phenylbutan-2-ylideneamino]oxyacetic acid

2-[(Z)-1-phenylbutan-2-ylideneamino]oxyacetic acid (PubChem CID 79007723) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-[(Z)-1-phenylbutan-2-ylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(Z)-1-phenylbutan-2-ylideneamino]oxyacetic acid
PubChem CID79007723
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-[(Z)-1-phenylbutan-2-ylideneamino]oxyacetic acid
SMILESCC/C(Cc1ccccc1)=N/OCC(=O)O
InChIInChI=1S/C12H15NO3/c1-2-11(13-16-9-12(14)15)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,15)/b13-11-
InChIKeyDWXSMOWNHFZVIV-QBFSEMIESA-N
XLogP2.10
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-diphenylpropan-2-ylideneamino)oxyacetic acid
CID 12642600
(4E)-4-hydroxyimino-5-phenylpentanoic acid
CID 6341274
N,1-diphenylbutan-2-imine
CID 13015455
ethane;methane;naphthalene;2-phenylacetic acid;propanoic acid
CID 159098387
2-ethoxyimino-3-phenylpropanoic acid
CID 74377633
[(E)-(1-amino-2-phenylethylidene)amino] propanoate
CID 100802192
(2-phenylacetyl) propanoate
CID 91029268
2-[(1-amino-2-phenylethylidene)amino]oxy-N-ethylacetamide
CID 76867264
2-[(Z)-[chloro(phenyl)methylidene]amino]oxyacetic acid
CID 139059157
3-phenyl-N-[(E)-1-phenylbutan-2-ylideneamino]propanamide
CID 6074409
2-[(E)-(3-methyl-3-phenylbutan-2-ylidene)amino]oxyacetic acid
CID 167352407
naphthalene;2-phenylacetic acid
CID 174965541

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-phenylbutan-2-ylideneamino]oxyacetic acid?
The IUPAC name of 2-[(Z)-1-phenylbutan-2-ylideneamino]oxyacetic acid (CID 79007723) is 2-[(Z)-1-phenylbutan-2-ylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(Z)-1-phenylbutan-2-ylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(Z)-1-phenylbutan-2-ylideneamino]oxyacetic acid is CC/C(Cc1ccccc1)=N/OCC(=O)O.
What is the InChIKey of 2-[(Z)-1-phenylbutan-2-ylideneamino]oxyacetic acid?
The InChIKey is DWXSMOWNHFZVIV-QBFSEMIESA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-11(13-16-9-12(14)15)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,15)/b13-11-.
What are the key properties of 2-[(Z)-1-phenylbutan-2-ylideneamino]oxyacetic acid?
2-[(Z)-1-phenylbutan-2-ylideneamino]oxyacetic acid has a molecular weight of 221.26 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-phenylbutan-2-ylideneamino]oxyacetic acid is sourced from PubChem (CID 79007723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).