[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-phenylpropanoate

C16H15BrN2O2 — CID 5348668

IUPAC[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-phenylpropanoate
SMILESN/C(=N\OC(=O)CCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrN2O2/c17-14-9-7-13(8-10-14)16(18)19-21-15(20)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2,(H2,18,19)
InChIKeyBBFVYKWNWPKUCJ-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.25
Rot. Bonds5

About [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-phenylpropanoate

[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-phenylpropanoate (PubChem CID 5348668) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-phenylpropanoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-phenylpropanoate
PubChem CID5348668
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-phenylpropanoate
SMILESN/C(=N\OC(=O)CCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrN2O2/c17-14-9-7-13(8-10-14)16(18)19-21-15(20)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2,(H2,18,19)
InChIKeyBBFVYKWNWPKUCJ-UHFFFAOYSA-N
XLogP3.25
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

CID 5344872
CID 5344872
CID 5344837
CID 5344837
CID 5344796
CID 5344796
CID 5348400
CID 5348400
CID 9567448
CID 9567448
CID 9637684
CID 9637684
CID 5338734
CID 5338734
CID 5348602
CID 5348602
CID 5332729
CID 5332729
CID 5348658
CID 5348658
CID 5915787
CID 5915787
CID 5935433
CID 5935433

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-phenylpropanoate?
The IUPAC name of [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-phenylpropanoate (CID 5348668) is [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-phenylpropanoate.
What is the SMILES notation for [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-phenylpropanoate?
The canonical SMILES for [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-phenylpropanoate is N/C(=N\OC(=O)CCc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-phenylpropanoate?
The InChIKey is BBFVYKWNWPKUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c17-14-9-7-13(8-10-14)16(18)19-21-15(20)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2,(H2,18,19).
What are the key properties of [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-phenylpropanoate?
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-phenylpropanoate has a molecular weight of 347.21 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-phenylpropanoate is sourced from PubChem (CID 5348668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).