methyl 3-(benzylideneamino)-3-phenylpropanoate

C17H17NO2 — CID 24752688

IUPACmethyl 3-(benzylideneamino)-3-phenylpropanoate
SMILESCOC(=O)CC(/N=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17NO2/c1-20-17(19)12-16(15-10-6-3-7-11-15)18-13-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3/b18-13+
InChIKeyYALJYPCMNWBVPL-QGOAFFKASA-N
MW267.33 g/mol
LogP3.41
Rot. Bonds5

About methyl 3-(benzylideneamino)-3-phenylpropanoate

methyl 3-(benzylideneamino)-3-phenylpropanoate (PubChem CID 24752688) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl 3-(benzylideneamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-(benzylideneamino)-3-phenylpropanoate
PubChem CID24752688
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Namemethyl 3-(benzylideneamino)-3-phenylpropanoate
SMILESCOC(=O)CC(/N=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17NO2/c1-20-17(19)12-16(15-10-6-3-7-11-15)18-13-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3/b18-13+
InChIKeyYALJYPCMNWBVPL-QGOAFFKASA-N
XLogP3.41
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 ≤ 53.41
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 3-(benzylideneamino)-3-phenylpropanoate?
The IUPAC name of methyl 3-(benzylideneamino)-3-phenylpropanoate (CID 24752688) is methyl 3-(benzylideneamino)-3-phenylpropanoate.
What is the SMILES notation for methyl 3-(benzylideneamino)-3-phenylpropanoate?
The canonical SMILES for methyl 3-(benzylideneamino)-3-phenylpropanoate is COC(=O)CC(/N=C/c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-(benzylideneamino)-3-phenylpropanoate?
The InChIKey is YALJYPCMNWBVPL-QGOAFFKASA-N. The full InChI is InChI=1S/C17H17NO2/c1-20-17(19)12-16(15-10-6-3-7-11-15)18-13-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3/b18-13+.
What are the key properties of methyl 3-(benzylideneamino)-3-phenylpropanoate?
methyl 3-(benzylideneamino)-3-phenylpropanoate has a molecular weight of 267.33 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzylideneamino)-3-phenylpropanoate is sourced from PubChem (CID 24752688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).