[(Z)-(1-amino-2-hydroxy-3-methylpentylidene)amino] benzoate

C13H18N2O3 — CID 21025668

IUPAC[(Z)-(1-amino-2-hydroxy-3-methylpentylidene)amino] benzoate
SMILESCCC(C)C(O)/C(N)=N/OC(=O)c1ccccc1
InChIInChI=1S/C13H18N2O3/c1-3-9(2)11(16)12(14)15-18-13(17)10-7-5-4-6-8-10/h4-9,11,16H,3H2,1-2H3,(H2,14,15)
InChIKeyMMDOVQNMNXRNMI-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.52
Rot. Bonds5

About [(Z)-(1-amino-2-hydroxy-3-methylpentylidene)amino] benzoate

[(Z)-(1-amino-2-hydroxy-3-methylpentylidene)amino] benzoate (PubChem CID 21025668) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is [(Z)-(1-amino-2-hydroxy-3-methylpentylidene)amino] benzoate.

Molecular Properties

Compound Name[(Z)-(1-amino-2-hydroxy-3-methylpentylidene)amino] benzoate
PubChem CID21025668
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name[(Z)-(1-amino-2-hydroxy-3-methylpentylidene)amino] benzoate
SMILESCCC(C)C(O)/C(N)=N/OC(=O)c1ccccc1
InChIInChI=1S/C13H18N2O3/c1-3-9(2)11(16)12(14)15-18-13(17)10-7-5-4-6-8-10/h4-9,11,16H,3H2,1-2H3,(H2,14,15)
InChIKeyMMDOVQNMNXRNMI-UHFFFAOYSA-N
XLogP1.52
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

(2R,3R)-2-hydroxy-3-methyl-1-phenylpentan-1-one
CID 129384215
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
[(1-ethoxy-1-oxopropan-2-ylidene)amino] benzoate
CID 131876396
[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate
CID 141233302
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[(3-hydroxy-2-methyl-1-phenylpent-4-enylidene)amino] benzoate
CID 139841480
(1-oxobutan-2-ylideneamino) benzoate
CID 175932677
(3-benzoyloxy-2,2-diethyl-4-methylhexyl) benzoate
CID 66778430
(3-hydroxy-2,2-dimethylpentyl) benzoate
CID 23125992
(3-fluoro-2-methylpentyl) benzoate
CID 90717890
[(3-hydroxy-1-phenylpent-4-enylidene)amino] benzoate
CID 139841539
[(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino] benzoate
CID 6537974

Frequently Asked Questions

What is the IUPAC name of [(Z)-(1-amino-2-hydroxy-3-methylpentylidene)amino] benzoate?
The IUPAC name of [(Z)-(1-amino-2-hydroxy-3-methylpentylidene)amino] benzoate (CID 21025668) is [(Z)-(1-amino-2-hydroxy-3-methylpentylidene)amino] benzoate.
What is the SMILES notation for [(Z)-(1-amino-2-hydroxy-3-methylpentylidene)amino] benzoate?
The canonical SMILES for [(Z)-(1-amino-2-hydroxy-3-methylpentylidene)amino] benzoate is CCC(C)C(O)/C(N)=N/OC(=O)c1ccccc1.
What is the InChIKey of [(Z)-(1-amino-2-hydroxy-3-methylpentylidene)amino] benzoate?
The InChIKey is MMDOVQNMNXRNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-9(2)11(16)12(14)15-18-13(17)10-7-5-4-6-8-10/h4-9,11,16H,3H2,1-2H3,(H2,14,15).
What are the key properties of [(Z)-(1-amino-2-hydroxy-3-methylpentylidene)amino] benzoate?
[(Z)-(1-amino-2-hydroxy-3-methylpentylidene)amino] benzoate has a molecular weight of 250.30 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(1-amino-2-hydroxy-3-methylpentylidene)amino] benzoate is sourced from PubChem (CID 21025668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).