[(4-bromophenyl)methylideneamino] 3-phenylpropanoate

C16H14BrNO2 — CID 3875535

IUPAC[(4-bromophenyl)methylideneamino] 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)ON=Cc1ccc(Br)cc1
InChIInChI=1S/C16H14BrNO2/c17-15-9-6-14(7-10-15)12-18-20-16(19)11-8-13-4-2-1-3-5-13/h1-7,9-10,12H,8,11H2
InChIKeyCVYBSYNBCOXXQO-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.96
Rot. Bonds5

About [(4-bromophenyl)methylideneamino] 3-phenylpropanoate

[(4-bromophenyl)methylideneamino] 3-phenylpropanoate (PubChem CID 3875535) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is [(4-bromophenyl)methylideneamino] 3-phenylpropanoate.

Molecular Properties

Compound Name[(4-bromophenyl)methylideneamino] 3-phenylpropanoate
PubChem CID3875535
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name[(4-bromophenyl)methylideneamino] 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)ON=Cc1ccc(Br)cc1
InChIInChI=1S/C16H14BrNO2/c17-15-9-6-14(7-10-15)12-18-20-16(19)11-8-13-4-2-1-3-5-13/h1-7,9-10,12H,8,11H2
InChIKeyCVYBSYNBCOXXQO-UHFFFAOYSA-N
XLogP3.96
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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]-(3-phenylpropanoyloxy)azanium
CID 3428603
[(Z)-(4-bromophenyl)methylideneamino] 2-methylbenzoate
CID 5396246
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
(benzhydrylideneamino) 3-phenylpropanoate
CID 91344070
cis-[(E)-(4-bromophenyl)methylideneamino] (1S,2R)-2-phenylcyclopropane-1-carboxylate
CID 7434609
formyl 3-(4-bromophenyl)propanoate
CID 89038057
carbamoyl 3-phenylpropanoate
CID 56614916
(1,1,3,3-tetrachloropropan-2-ylideneamino) 3-phenylpropanoate
CID 88682978
methyl 2-[(E)-(4-bromophenyl)methylideneamino]oxyacetate
CID 23004808
(E)-3-(4-bromophenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide
CID 1001333
(benzylideneamino) (2S)-2-amino-2-phenylacetate
CID 88780612
2-bromoethyl 3-phenylpropanoate
CID 101450584

Frequently Asked Questions

What is the IUPAC name of [(4-bromophenyl)methylideneamino] 3-phenylpropanoate?
The IUPAC name of [(4-bromophenyl)methylideneamino] 3-phenylpropanoate (CID 3875535) is [(4-bromophenyl)methylideneamino] 3-phenylpropanoate.
What is the SMILES notation for [(4-bromophenyl)methylideneamino] 3-phenylpropanoate?
The canonical SMILES for [(4-bromophenyl)methylideneamino] 3-phenylpropanoate is O=C(CCc1ccccc1)ON=Cc1ccc(Br)cc1.
What is the InChIKey of [(4-bromophenyl)methylideneamino] 3-phenylpropanoate?
The InChIKey is CVYBSYNBCOXXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2/c17-15-9-6-14(7-10-15)12-18-20-16(19)11-8-13-4-2-1-3-5-13/h1-7,9-10,12H,8,11H2.
What are the key properties of [(4-bromophenyl)methylideneamino] 3-phenylpropanoate?
[(4-bromophenyl)methylideneamino] 3-phenylpropanoate has a molecular weight of 332.20 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-bromophenyl)methylideneamino] 3-phenylpropanoate is sourced from PubChem (CID 3875535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).