[[amino-(3-bromophenyl)methylidene]amino] 2-(2-methoxyphenoxy)acetate

C16H15BrN2O4 — CID 3880243

IUPAC[[amino-(3-bromophenyl)methylidene]amino] 2-(2-methoxyphenoxy)acetate
SMILESCOc1ccccc1OCC(=O)ON=C(N)c1cccc(Br)c1
InChIInChI=1S/C16H15BrN2O4/c1-21-13-7-2-3-8-14(13)22-10-15(20)23-19-16(18)11-5-4-6-12(17)9-11/h2-9H,10H2,1H3,(H2,18,19)
InChIKeyOCSFZQCWHSYVAU-UHFFFAOYSA-N
MW379.21 g/mol
LogP2.70
Rot. Bonds6

About [[amino-(3-bromophenyl)methylidene]amino] 2-(2-methoxyphenoxy)acetate

[[amino-(3-bromophenyl)methylidene]amino] 2-(2-methoxyphenoxy)acetate (PubChem CID 3880243) has the molecular formula C16H15BrN2O4 and a molecular weight of 379.21 g/mol. Its IUPAC name is [[amino-(3-bromophenyl)methylidene]amino] 2-(2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[[amino-(3-bromophenyl)methylidene]amino] 2-(2-methoxyphenoxy)acetate
PubChem CID3880243
Molecular FormulaC16H15BrN2O4
Molecular Weight379.21 g/mol
Exact Mass378.02
IUPAC Name[[amino-(3-bromophenyl)methylidene]amino] 2-(2-methoxyphenoxy)acetate
SMILESCOc1ccccc1OCC(=O)ON=C(N)c1cccc(Br)c1
InChIInChI=1S/C16H15BrN2O4/c1-21-13-7-2-3-8-14(13)22-10-15(20)23-19-16(18)11-5-4-6-12(17)9-11/h2-9H,10H2,1H3,(H2,18,19)
InChIKeyOCSFZQCWHSYVAU-UHFFFAOYSA-N
XLogP2.70
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate
CID 2903300
[[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-(3-bromophenyl)methylidene]amino] 3,5-dimethoxybenzoate
CID 4618760
[[amino-(3-bromophenyl)methylidene]amino] 2-(4-phenylphenyl)acetate
CID 3909201
[(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate
CID 5332729
[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate
CID 2869264
[[amino(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
CID 2957050
[(E)-[amino-(3-methylphenyl)methylidene]amino] 2-(3,5-dimethylphenoxy)acetate
CID 6043794
[[amino-(4-bromophenyl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate
CID 2913710
[[amino(phenyl)methylidene]amino] 2-(2,4-dichlorophenoxy)acetate
CID 170771225
[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate
CID 2943678

Frequently Asked Questions

What is the IUPAC name of [[amino-(3-bromophenyl)methylidene]amino] 2-(2-methoxyphenoxy)acetate?
The IUPAC name of [[amino-(3-bromophenyl)methylidene]amino] 2-(2-methoxyphenoxy)acetate (CID 3880243) is [[amino-(3-bromophenyl)methylidene]amino] 2-(2-methoxyphenoxy)acetate.
What is the SMILES notation for [[amino-(3-bromophenyl)methylidene]amino] 2-(2-methoxyphenoxy)acetate?
The canonical SMILES for [[amino-(3-bromophenyl)methylidene]amino] 2-(2-methoxyphenoxy)acetate is COc1ccccc1OCC(=O)ON=C(N)c1cccc(Br)c1.
What is the InChIKey of [[amino-(3-bromophenyl)methylidene]amino] 2-(2-methoxyphenoxy)acetate?
The InChIKey is OCSFZQCWHSYVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O4/c1-21-13-7-2-3-8-14(13)22-10-15(20)23-19-16(18)11-5-4-6-12(17)9-11/h2-9H,10H2,1H3,(H2,18,19).
What are the key properties of [[amino-(3-bromophenyl)methylidene]amino] 2-(2-methoxyphenoxy)acetate?
[[amino-(3-bromophenyl)methylidene]amino] 2-(2-methoxyphenoxy)acetate has a molecular weight of 379.21 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(3-bromophenyl)methylidene]amino] 2-(2-methoxyphenoxy)acetate is sourced from PubChem (CID 3880243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).