methyl 2-(benzylideneamino)-3-methylbutanoate

C13H17NO2 — CID 11053159

IUPACmethyl 2-(benzylideneamino)-3-methylbutanoate
SMILESCOC(=O)C(/N=C/c1ccccc1)C(C)C
InChIInChI=1S/C13H17NO2/c1-10(2)12(13(15)16-3)14-9-11-7-5-4-6-8-11/h4-10,12H,1-3H3/b14-9+
InChIKeySWJMYFGBQCCKMR-NTEUORMPSA-N
MW219.28 g/mol
LogP2.30
Rot. Bonds4

About methyl 2-(benzylideneamino)-3-methylbutanoate

methyl 2-(benzylideneamino)-3-methylbutanoate (PubChem CID 11053159) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl 2-(benzylideneamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(benzylideneamino)-3-methylbutanoate
PubChem CID11053159
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl 2-(benzylideneamino)-3-methylbutanoate
SMILESCOC(=O)C(/N=C/c1ccccc1)C(C)C
InChIInChI=1S/C13H17NO2/c1-10(2)12(13(15)16-3)14-9-11-7-5-4-6-8-11/h4-10,12H,1-3H3/b14-9+
InChIKeySWJMYFGBQCCKMR-NTEUORMPSA-N
XLogP2.30
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(benzylideneamino)-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzylideneamino)-3-methylbutanoate?
The IUPAC name of methyl 2-(benzylideneamino)-3-methylbutanoate (CID 11053159) is methyl 2-(benzylideneamino)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(benzylideneamino)-3-methylbutanoate?
The canonical SMILES for methyl 2-(benzylideneamino)-3-methylbutanoate is COC(=O)C(/N=C/c1ccccc1)C(C)C.
What is the InChIKey of methyl 2-(benzylideneamino)-3-methylbutanoate?
The InChIKey is SWJMYFGBQCCKMR-NTEUORMPSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(2)12(13(15)16-3)14-9-11-7-5-4-6-8-11/h4-10,12H,1-3H3/b14-9+.
What are the key properties of methyl 2-(benzylideneamino)-3-methylbutanoate?
methyl 2-(benzylideneamino)-3-methylbutanoate has a molecular weight of 219.28 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzylideneamino)-3-methylbutanoate is sourced from PubChem (CID 11053159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).