methyl 3-(benzylideneamino)butanoate

C12H15NO2 — CID 24752687

IUPACmethyl 3-(benzylideneamino)butanoate
SMILESCOC(=O)CC(C)/N=C/c1ccccc1
InChIInChI=1S/C12H15NO2/c1-10(8-12(14)15-2)13-9-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3/b13-9+
InChIKeyBAQLHQNVIOCIIG-UKTHLTGXSA-N
MW205.26 g/mol
LogP2.06
Rot. Bonds4

About methyl 3-(benzylideneamino)butanoate

methyl 3-(benzylideneamino)butanoate (PubChem CID 24752687) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl 3-(benzylideneamino)butanoate.

Molecular Properties

Compound Namemethyl 3-(benzylideneamino)butanoate
PubChem CID24752687
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl 3-(benzylideneamino)butanoate
SMILESCOC(=O)CC(C)/N=C/c1ccccc1
InChIInChI=1S/C12H15NO2/c1-10(8-12(14)15-2)13-9-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3/b13-9+
InChIKeyBAQLHQNVIOCIIG-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-{[(E)-phenylmethylidene]amino}propanoate
CID 583372
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
dipotassium;(2S)-2-[[(E)-3-phenylprop-2-enylidene]amino]butanedioate
CID 127037048
potassium (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate
CID 127037628
Methyl (E)-N-[(p-fluorophenyl)methylene]glycinate
CID 11275592
Methyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanoate
CID 13240769
Ethyl 2-(benzylideneamino)acetate
CID 357745
methylethyl (3E)-2-methyl-4-phenyl-3-azabut-3-enoate
CID 4209985
(R,S)-2-(Benzylidene-amino)-3-methyl-butyric acid methyl ester
CID 11806192
Pentanoic acid, 2-(benzylideneamino)-4-methyl-, methyl ester
CID 599873

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzylideneamino)butanoate?
The IUPAC name of methyl 3-(benzylideneamino)butanoate (CID 24752687) is methyl 3-(benzylideneamino)butanoate.
What is the SMILES notation for methyl 3-(benzylideneamino)butanoate?
The canonical SMILES for methyl 3-(benzylideneamino)butanoate is COC(=O)CC(C)/N=C/c1ccccc1.
What is the InChIKey of methyl 3-(benzylideneamino)butanoate?
The InChIKey is BAQLHQNVIOCIIG-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H15NO2/c1-10(8-12(14)15-2)13-9-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3/b13-9+.
What are the key properties of methyl 3-(benzylideneamino)butanoate?
methyl 3-(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 3-(benzylideneamino)butanoate is sourced from PubChem (CID 24752687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).