[amino-(4-bromophenyl)methylidene]-(3-phenylpropanoyloxy)azanium

C16H16BrN2O2+ — CID 3428603

IUPAC[amino-(4-bromophenyl)methylidene]-(3-phenylpropanoyloxy)azanium
SMILESNC(=[NH+]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)/p+1
InChIKeyBBFVYKWNWPKUCJ-UHFFFAOYSA-O
MW348.22 g/mol
LogP1.33
Rot. Bonds5

About [amino-(4-bromophenyl)methylidene]-(3-phenylpropanoyloxy)azanium

[amino-(4-bromophenyl)methylidene]-(3-phenylpropanoyloxy)azanium (PubChem CID 3428603) has the molecular formula C16H16BrN2O2+ and a molecular weight of 348.22 g/mol. Its IUPAC name is [amino-(4-bromophenyl)methylidene]-(3-phenylpropanoyloxy)azanium.

Molecular Properties

Compound Name[amino-(4-bromophenyl)methylidene]-(3-phenylpropanoyloxy)azanium
PubChem CID3428603
Molecular FormulaC16H16BrN2O2+
Molecular Weight348.22 g/mol
Exact Mass347.04
IUPAC Name[amino-(4-bromophenyl)methylidene]-(3-phenylpropanoyloxy)azanium
SMILESNC(=[NH+]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)/p+1
InChIKeyBBFVYKWNWPKUCJ-UHFFFAOYSA-O
XLogP1.33
TPSA66.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(4-bromophenyl)methylidene]-[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]azanium
CID 2203607
[(4-bromophenyl)methylideneamino] 3-phenylpropanoate
CID 3875535
benzamide;methyl 3-phenylpropanoate
CID 154677392
carbamoyl 3-phenylpropanoate
CID 56614916
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
2-bromoethyl 3-phenylpropanoate
CID 101450584
2-chloroethyl 3-phenylpropanoate
CID 13096483
benzyl 4-bromobenzoate
CID 603177
4-(2-phenylethyl)benzamide
CID 23130460
azane;benzyl 3-phenylpropanoate
CID 175136325
carbonic acid;3-phenylpropanamide
CID 174965682
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793

Frequently Asked Questions

What is the IUPAC name of [amino-(4-bromophenyl)methylidene]-(3-phenylpropanoyloxy)azanium?
The IUPAC name of [amino-(4-bromophenyl)methylidene]-(3-phenylpropanoyloxy)azanium (CID 3428603) is [amino-(4-bromophenyl)methylidene]-(3-phenylpropanoyloxy)azanium.
What is the SMILES notation for [amino-(4-bromophenyl)methylidene]-(3-phenylpropanoyloxy)azanium?
The canonical SMILES for [amino-(4-bromophenyl)methylidene]-(3-phenylpropanoyloxy)azanium is NC(=[NH+]OC(=O)CCc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of [amino-(4-bromophenyl)methylidene]-(3-phenylpropanoyloxy)azanium?
The InChIKey is BBFVYKWNWPKUCJ-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of [amino-(4-bromophenyl)methylidene]-(3-phenylpropanoyloxy)azanium?
[amino-(4-bromophenyl)methylidene]-(3-phenylpropanoyloxy)azanium has a molecular weight of 348.22 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(4-bromophenyl)methylidene]-(3-phenylpropanoyloxy)azanium is sourced from PubChem (CID 3428603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).