[[amino(phenyl)methylidene]amino] 2-(4-chloro-3-methylphenoxy)acetate

C16H15ClN2O3 — CID 2903082

IUPAC[[amino(phenyl)methylidene]amino] 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)ON=C(N)c2ccccc2)ccc1Cl
InChIInChI=1S/C16H15ClN2O3/c1-11-9-13(7-8-14(11)17)21-10-15(20)22-19-16(18)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,18,19)
InChIKeyDADZHGIOGHADFE-UHFFFAOYSA-N
MW318.76 g/mol
LogP2.89
Rot. Bonds5

About [[amino(phenyl)methylidene]amino] 2-(4-chloro-3-methylphenoxy)acetate

[[amino(phenyl)methylidene]amino] 2-(4-chloro-3-methylphenoxy)acetate (PubChem CID 2903082) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is [[amino(phenyl)methylidene]amino] 2-(4-chloro-3-methylphenoxy)acetate.

Molecular Properties

Compound Name[[amino(phenyl)methylidene]amino] 2-(4-chloro-3-methylphenoxy)acetate
PubChem CID2903082
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name[[amino(phenyl)methylidene]amino] 2-(4-chloro-3-methylphenoxy)acetate
SMILESCc1cc(OCC(=O)ON=C(N)c2ccccc2)ccc1Cl
InChIInChI=1S/C16H15ClN2O3/c1-11-9-13(7-8-14(11)17)21-10-15(20)22-19-16(18)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,18,19)
InChIKeyDADZHGIOGHADFE-UHFFFAOYSA-N
XLogP2.89
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.89
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [[amino(phenyl)methylidene]amino] 2-(4-chloro-3-methylphenoxy)acetate?
The IUPAC name of [[amino(phenyl)methylidene]amino] 2-(4-chloro-3-methylphenoxy)acetate (CID 2903082) is [[amino(phenyl)methylidene]amino] 2-(4-chloro-3-methylphenoxy)acetate.
What is the SMILES notation for [[amino(phenyl)methylidene]amino] 2-(4-chloro-3-methylphenoxy)acetate?
The canonical SMILES for [[amino(phenyl)methylidene]amino] 2-(4-chloro-3-methylphenoxy)acetate is Cc1cc(OCC(=O)ON=C(N)c2ccccc2)ccc1Cl.
What is the InChIKey of [[amino(phenyl)methylidene]amino] 2-(4-chloro-3-methylphenoxy)acetate?
The InChIKey is DADZHGIOGHADFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-11-9-13(7-8-14(11)17)21-10-15(20)22-19-16(18)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,18,19).
What are the key properties of [[amino(phenyl)methylidene]amino] 2-(4-chloro-3-methylphenoxy)acetate?
[[amino(phenyl)methylidene]amino] 2-(4-chloro-3-methylphenoxy)acetate has a molecular weight of 318.76 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(phenyl)methylidene]amino] 2-(4-chloro-3-methylphenoxy)acetate is sourced from PubChem (CID 2903082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).