[[amino-(4-bromophenyl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate

C17H17BrN2O3 — CID 2913710

IUPAC[[amino-(4-bromophenyl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate
SMILESCc1ccc(C)c(OCC(=O)ON=C(N)c2ccc(Br)cc2)c1
InChIInChI=1S/C17H17BrN2O3/c1-11-3-4-12(2)15(9-11)22-10-16(21)23-20-17(19)13-5-7-14(18)8-6-13/h3-9H,10H2,1-2H3,(H2,19,20)
InChIKeyKYCNBZWBTDLMEZ-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.31
Rot. Bonds5

About [[amino-(4-bromophenyl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate

[[amino-(4-bromophenyl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate (PubChem CID 2913710) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is [[amino-(4-bromophenyl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[[amino-(4-bromophenyl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate
PubChem CID2913710
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Name[[amino-(4-bromophenyl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate
SMILESCc1ccc(C)c(OCC(=O)ON=C(N)c2ccc(Br)cc2)c1
InChIInChI=1S/C17H17BrN2O3/c1-11-3-4-12(2)15(9-11)22-10-16(21)23-20-17(19)13-5-7-14(18)8-6-13/h3-9H,10H2,1-2H3,(H2,19,20)
InChIKeyKYCNBZWBTDLMEZ-UHFFFAOYSA-N
XLogP3.31
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.31
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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Related Compounds

[[amino(pyridin-1-ium-3-yl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate
CID 135525945
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885626
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 2-naphthalen-1-yloxyacetate
CID 17369182
[[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate
CID 2935449
[[amino(pyridin-1-ium-4-yl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate
CID 135468782
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885364
[[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate
CID 2193249
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate
CID 5344837
methyl 2-(2,5-dimethylphenoxy)acetate
CID 729953
[[amino-(4-methoxyphenyl)methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate
CID 2885077
[[amino-(4-methylphenyl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 5000485
(4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate
CID 17188151

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-bromophenyl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate?
The IUPAC name of [[amino-(4-bromophenyl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate (CID 2913710) is [[amino-(4-bromophenyl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate.
What is the SMILES notation for [[amino-(4-bromophenyl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate?
The canonical SMILES for [[amino-(4-bromophenyl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate is Cc1ccc(C)c(OCC(=O)ON=C(N)c2ccc(Br)cc2)c1.
What is the InChIKey of [[amino-(4-bromophenyl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate?
The InChIKey is KYCNBZWBTDLMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-11-3-4-12(2)15(9-11)22-10-16(21)23-20-17(19)13-5-7-14(18)8-6-13/h3-9H,10H2,1-2H3,(H2,19,20).
What are the key properties of [[amino-(4-bromophenyl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate?
[[amino-(4-bromophenyl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate has a molecular weight of 377.24 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-bromophenyl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate is sourced from PubChem (CID 2913710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).