[[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate

C18H19BrN2O3 — CID 2193249

IUPAC[[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccc(OCC(=O)ON=C(N)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H19BrN2O3/c1-12(2)13-5-9-16(10-6-13)23-11-17(22)24-21-18(20)14-3-7-15(19)8-4-14/h3-10,12H,11H2,1-2H3,(H2,20,21)
InChIKeyWXZSSTWWEAYHPK-UHFFFAOYSA-N
MW391.27 g/mol
LogP3.82
Rot. Bonds6

About [[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate

[[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate (PubChem CID 2193249) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is [[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate
PubChem CID2193249
Molecular FormulaC18H19BrN2O3
Molecular Weight391.27 g/mol
Exact Mass390.06
IUPAC Name[[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccc(OCC(=O)ON=C(N)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H19BrN2O3/c1-12(2)13-5-9-16(10-6-13)23-11-17(22)24-21-18(20)14-3-7-15(19)8-4-14/h3-10,12H,11H2,1-2H3,(H2,20,21)
InChIKeyWXZSSTWWEAYHPK-UHFFFAOYSA-N
XLogP3.82
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.82
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'}

Analyze [[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate with MolForge

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Related Compounds

[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885364
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885626
[[amino(pyridin-3-yl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate
CID 2915752
[[amino-(4-methylphenyl)methylidene]amino] 2-(4-chlorophenoxy)acetate
CID 5000485
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate
CID 19298217
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-ethylphenoxy)acetate
CID 2913363
[[amino-(4-bromophenyl)methylidene]amino] 2-(2,5-dimethylphenoxy)acetate
CID 2913710
[[amino-(4-methoxyphenyl)methylidene]amino] 2-(4-bromo-3-methylphenoxy)acetate
CID 2885077
[[amino-(4-bromophenyl)methylidene]amino] 2-(4-methoxyphenyl)acetate
CID 2911615
[(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-naphthalen-2-yloxyacetate
CID 5348667
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 2-naphthalen-1-yloxyacetate
CID 17369182
2-(4-bromophenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 759062

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate?
The IUPAC name of [[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate (CID 2193249) is [[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate?
The canonical SMILES for [[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate is CC(C)c1ccc(OCC(=O)ON=C(N)c2ccc(Br)cc2)cc1.
What is the InChIKey of [[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate?
The InChIKey is WXZSSTWWEAYHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3/c1-12(2)13-5-9-16(10-6-13)23-11-17(22)24-21-18(20)14-3-7-15(19)8-4-14/h3-10,12H,11H2,1-2H3,(H2,20,21).
What are the key properties of [[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate?
[[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate has a molecular weight of 391.27 g/mol, XLogP of 3.82, 6 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-(4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 2193249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).