methyl 2-(benzylideneamino)butanoate

C12H15NO2 — CID 14082743

IUPACmethyl 2-(benzylideneamino)butanoate
SMILESCCC(/N=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C12H15NO2/c1-3-11(12(14)15-2)13-9-10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3/b13-9+
InChIKeyRGHCIZDOYUVTLO-UKTHLTGXSA-N
MW205.26 g/mol
LogP2.06
Rot. Bonds4

About methyl 2-(benzylideneamino)butanoate

methyl 2-(benzylideneamino)butanoate (PubChem CID 14082743) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl 2-(benzylideneamino)butanoate.

Molecular Properties

Compound Namemethyl 2-(benzylideneamino)butanoate
PubChem CID14082743
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl 2-(benzylideneamino)butanoate
SMILESCCC(/N=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C12H15NO2/c1-3-11(12(14)15-2)13-9-10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3/b13-9+
InChIKeyRGHCIZDOYUVTLO-UKTHLTGXSA-N
XLogP2.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(benzylideneamino)propanoate
CID 583372
Methyl N-(diphenylmethylidene)glycinate
CID 563248
Methyl [(phenylmethylidene)amino]acetate
CID 4169153
l-Alanine, N-(phenylmethylene)-, methyl ester
CID 1478228
potassium 2-[[(E)-3-phenylprop-2-enylidene]amino]propanoate
CID 101963488
potassium 2-[[(E)-3-phenylprop-2-enylidene]amino]acetate
CID 101963493
potassium (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoate
CID 127037155
potassium (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate
CID 127037628
N-[4-(Trifluoromethyl)benzylidene]glycine ethyl ester
CID 11010696
Methyl (E)-N-[(p-fluorophenyl)methylene]glycinate
CID 11275592
Methyl 2-[4-(trifluoromethyl)benzylideneamino]ethanoate
CID 12118003
Methyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanoate
CID 13240769

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzylideneamino)butanoate?
The IUPAC name of methyl 2-(benzylideneamino)butanoate (CID 14082743) is methyl 2-(benzylideneamino)butanoate.
What is the SMILES notation for methyl 2-(benzylideneamino)butanoate?
The canonical SMILES for methyl 2-(benzylideneamino)butanoate is CCC(/N=C/c1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-(benzylideneamino)butanoate?
The InChIKey is RGHCIZDOYUVTLO-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H15NO2/c1-3-11(12(14)15-2)13-9-10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3/b13-9+.
What are the key properties of methyl 2-(benzylideneamino)butanoate?
methyl 2-(benzylideneamino)butanoate has a molecular weight of 205.26 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzylideneamino)butanoate is sourced from PubChem (CID 14082743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).