3-[N-(cyanomethyl)anilino]propanoic acid

C11H12N2O2 — CID 60839584

IUPAC3-[N-(cyanomethyl)anilino]propanoic acid
SMILESN#CCN(CCC(=O)O)c1ccccc1
InChIInChI=1S/C11H12N2O2/c12-7-9-13(8-6-11(14)15)10-4-2-1-3-5-10/h1-5H,6,8-9H2,(H,14,15)
InChIKeyOZHQIXYSMXLEPJ-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.49
Rot. Bonds5

About 3-[N-(cyanomethyl)anilino]propanoic acid

3-[N-(cyanomethyl)anilino]propanoic acid (PubChem CID 60839584) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 3-[N-(cyanomethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(cyanomethyl)anilino]propanoic acid
PubChem CID60839584
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name3-[N-(cyanomethyl)anilino]propanoic acid
SMILESN#CCN(CCC(=O)O)c1ccccc1
InChIInChI=1S/C11H12N2O2/c12-7-9-13(8-6-11(14)15)10-4-2-1-3-5-10/h1-5H,6,8-9H2,(H,14,15)
InChIKeyOZHQIXYSMXLEPJ-UHFFFAOYSA-N
XLogP1.49
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-chloro-N-(cyanomethyl)anilino]propanoic acid
CID 82318446
3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
3-[4-acetyl-N-(cyanomethyl)anilino]propanoic acid
CID 82318364
3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid
CID 82318373
3-[N-(cyanomethyl)-3,4-difluoroanilino]propanoic acid
CID 82318455
3-(N-[2-(2-cyanoethylamino)-2-oxoethyl]anilino)propanoic acid
CID 60839580
3-[N-(3-aminopropyl)anilino]propanoic acid
CID 63654243
3-[N-(2-bromoprop-2-enyl)anilino]propanoic acid
CID 60873032
3-[N-(cyanomethyl)anilino]-2-methylpropanoic acid
CID 82318541
3-[N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 82319994
3-(4-phenoxy-N-prop-2-ynylanilino)propanoic acid
CID 82320230
3-[N-(cyanomethyl)-2,5-dimethylanilino]propanoic acid
CID 82318369

Frequently Asked Questions

What is the IUPAC name of 3-[N-(cyanomethyl)anilino]propanoic acid?
The IUPAC name of 3-[N-(cyanomethyl)anilino]propanoic acid (CID 60839584) is 3-[N-(cyanomethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[N-(cyanomethyl)anilino]propanoic acid?
The canonical SMILES for 3-[N-(cyanomethyl)anilino]propanoic acid is N#CCN(CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-[N-(cyanomethyl)anilino]propanoic acid?
The InChIKey is OZHQIXYSMXLEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c12-7-9-13(8-6-11(14)15)10-4-2-1-3-5-10/h1-5H,6,8-9H2,(H,14,15).
What are the key properties of 3-[N-(cyanomethyl)anilino]propanoic acid?
3-[N-(cyanomethyl)anilino]propanoic acid has a molecular weight of 204.23 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(cyanomethyl)anilino]propanoic acid is sourced from PubChem (CID 60839584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).