3-benzyliminobutanoic acid

C11H13NO2 — CID 23175618

IUPAC3-benzyliminobutanoic acid
SMILESC/C(CC(=O)O)=N\Cc1ccccc1
InChIInChI=1S/C11H13NO2/c1-9(7-11(13)14)12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)/b12-9+
InChIKeyMCOQIYWEEGETRU-FMIVXFBMSA-N
MW191.23 g/mol
LogP2.12
Rot. Bonds4

About 3-benzyliminobutanoic acid

3-benzyliminobutanoic acid (PubChem CID 23175618) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-benzyliminobutanoic acid.

Molecular Properties

Compound Name3-benzyliminobutanoic acid
PubChem CID23175618
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name3-benzyliminobutanoic acid
SMILESC/C(CC(=O)O)=N\Cc1ccccc1
InChIInChI=1S/C11H13NO2/c1-9(7-11(13)14)12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)/b12-9+
InChIKeyMCOQIYWEEGETRU-FMIVXFBMSA-N
XLogP2.12
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-benzylimino-1-(4-methylphenyl)butan-1-one
CID 7307989
N-(N-acetyl-N'-benzylcarbamimidoyl)acetamide
CID 121007598
benzamido 3-benzyliminobutanoate
CID 7457656
3-[2-(1-carboxypropan-2-ylideneamino)phenyl]iminobutanoic acid
CID 91325310
methyl 2-benzylimino-2-chloroacetate
CID 159056583
N-benzyl-1-propan-2-yloxypropan-2-imine
CID 167562432
3-oxobutanoic acid;2-phenylacetic acid
CID 91330939
N'-benzyl-N,N-dimethylethanimidamide
CID 525276
N-(benzyliminomethylidene)acetamide
CID 159247893
N'-benzyl-N-methoxybenzenecarboximidamide
CID 118529903
4-[(2-methylphenyl)methylimino]pentan-2-one
CID 123825022
N-benzyl-1-[5-(N-benzyl-C-methylcarbonimidoyl)furan-2-yl]ethanimine
CID 20701710

Frequently Asked Questions

What is the IUPAC name of 3-benzyliminobutanoic acid?
The IUPAC name of 3-benzyliminobutanoic acid (CID 23175618) is 3-benzyliminobutanoic acid.
What is the SMILES notation for 3-benzyliminobutanoic acid?
The canonical SMILES for 3-benzyliminobutanoic acid is C/C(CC(=O)O)=N\Cc1ccccc1.
What is the InChIKey of 3-benzyliminobutanoic acid?
The InChIKey is MCOQIYWEEGETRU-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H13NO2/c1-9(7-11(13)14)12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)/b12-9+.
What are the key properties of 3-benzyliminobutanoic acid?
3-benzyliminobutanoic acid has a molecular weight of 191.23 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyliminobutanoic acid is sourced from PubChem (CID 23175618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).