methyl 2-(benzylideneamino)-3-phenylpropanoate

C17H17NO2 — CID 10858458

IUPACmethyl 2-(benzylideneamino)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)/N=C/c1ccccc1
InChIInChI=1S/C17H17NO2/c1-20-17(19)16(12-14-8-4-2-5-9-14)18-13-15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3/b18-13+
InChIKeyLHVBLSYZKOQEFQ-QGOAFFKASA-N
MW267.33 g/mol
LogP2.89
Rot. Bonds5

About methyl 2-(benzylideneamino)-3-phenylpropanoate

methyl 2-(benzylideneamino)-3-phenylpropanoate (PubChem CID 10858458) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl 2-(benzylideneamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(benzylideneamino)-3-phenylpropanoate
PubChem CID10858458
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Namemethyl 2-(benzylideneamino)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)/N=C/c1ccccc1
InChIInChI=1S/C17H17NO2/c1-20-17(19)16(12-14-8-4-2-5-9-14)18-13-15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3/b18-13+
InChIKeyLHVBLSYZKOQEFQ-QGOAFFKASA-N
XLogP2.89
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzylideneamino)-3-phenylpropanoate?
The IUPAC name of methyl 2-(benzylideneamino)-3-phenylpropanoate (CID 10858458) is methyl 2-(benzylideneamino)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(benzylideneamino)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(benzylideneamino)-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)/N=C/c1ccccc1.
What is the InChIKey of methyl 2-(benzylideneamino)-3-phenylpropanoate?
The InChIKey is LHVBLSYZKOQEFQ-QGOAFFKASA-N. The full InChI is InChI=1S/C17H17NO2/c1-20-17(19)16(12-14-8-4-2-5-9-14)18-13-15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3/b18-13+.
What are the key properties of methyl 2-(benzylideneamino)-3-phenylpropanoate?
methyl 2-(benzylideneamino)-3-phenylpropanoate has a molecular weight of 267.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzylideneamino)-3-phenylpropanoate is sourced from PubChem (CID 10858458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).