3-(2-aminophenyl)iminobutanoic acid

C10H12N2O2 — CID 54185371

IUPAC3-(2-aminophenyl)iminobutanoic acid
SMILESC/C(CC(=O)O)=N\c1ccccc1N
InChIInChI=1S/C10H12N2O2/c1-7(6-10(13)14)12-9-5-3-2-4-8(9)11/h2-5H,6,11H2,1H3,(H,13,14)/b12-7+
InChIKeyPESRVGHSIUADMX-KPKJPENVSA-N
MW192.22 g/mol
LogP1.84
Rot. Bonds3

About 3-(2-aminophenyl)iminobutanoic acid

3-(2-aminophenyl)iminobutanoic acid (PubChem CID 54185371) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 3-(2-aminophenyl)iminobutanoic acid.

Molecular Properties

Compound Name3-(2-aminophenyl)iminobutanoic acid
PubChem CID54185371
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name3-(2-aminophenyl)iminobutanoic acid
SMILESC/C(CC(=O)O)=N\c1ccccc1N
InChIInChI=1S/C10H12N2O2/c1-7(6-10(13)14)12-9-5-3-2-4-8(9)11/h2-5H,6,11H2,1H3,(H,13,14)/b12-7+
InChIKeyPESRVGHSIUADMX-KPKJPENVSA-N
XLogP1.84
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1-carboxypropan-2-ylideneamino)phenyl]iminobutanoic acid
CID 91325310
benzene-1,2-diamine;propanoic acid
CID 158630762
aniline;3-oxobutanoic acid
CID 67862985
3-benzyliminobutanoic acid
CID 23175618
2-nitroaniline;propanoic acid
CID 175475481
1-phenyl-3-(2-propan-2-ylsulfanylphenyl)iminobutan-1-one
CID 91324539
methyl 3-(2-methylphenyl)iminobutanoate
CID 54292999
N'-(2-aminophenyl)-N-hydroxybenzenecarboximidamide
CID 13074508
2-aminobenzenesulfonic acid;3-oxobutanoic acid
CID 88789184
2-(2-aminophenyl)iminoacetic acid
CID 89155103
2-aminobenzoic acid;propanoic acid
CID 67067565
benzene-1,2-diamine;carbonic acid
CID 22256139

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)iminobutanoic acid?
The IUPAC name of 3-(2-aminophenyl)iminobutanoic acid (CID 54185371) is 3-(2-aminophenyl)iminobutanoic acid.
What is the SMILES notation for 3-(2-aminophenyl)iminobutanoic acid?
The canonical SMILES for 3-(2-aminophenyl)iminobutanoic acid is C/C(CC(=O)O)=N\c1ccccc1N.
What is the InChIKey of 3-(2-aminophenyl)iminobutanoic acid?
The InChIKey is PESRVGHSIUADMX-KPKJPENVSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-7(6-10(13)14)12-9-5-3-2-4-8(9)11/h2-5H,6,11H2,1H3,(H,13,14)/b12-7+.
What are the key properties of 3-(2-aminophenyl)iminobutanoic acid?
3-(2-aminophenyl)iminobutanoic acid has a molecular weight of 192.22 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)iminobutanoic acid is sourced from PubChem (CID 54185371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).