3-[4-(cyanomethyl)anilino]propanoic acid

C11H12N2O2 — CID 62301351

IUPAC3-[4-(cyanomethyl)anilino]propanoic acid
SMILESN#CCc1ccc(NCCC(=O)O)cc1
InChIInChI=1S/C11H12N2O2/c12-7-5-9-1-3-10(4-2-9)13-8-6-11(14)15/h1-4,13H,5-6,8H2,(H,14,15)
InChIKeyUFMOVLLSIGUTJV-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.64
Rot. Bonds5

About 3-[4-(cyanomethyl)anilino]propanoic acid

3-[4-(cyanomethyl)anilino]propanoic acid (PubChem CID 62301351) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 3-[4-(cyanomethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-(cyanomethyl)anilino]propanoic acid
PubChem CID62301351
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name3-[4-(cyanomethyl)anilino]propanoic acid
SMILESN#CCc1ccc(NCCC(=O)O)cc1
InChIInChI=1S/C11H12N2O2/c12-7-5-9-1-3-10(4-2-9)13-8-6-11(14)15/h1-4,13H,5-6,8H2,(H,14,15)
InChIKeyUFMOVLLSIGUTJV-UHFFFAOYSA-N
XLogP1.64
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(cyanomethyl)anilino]pentanoic acid
CID 103248140
3-[[4-(cyanomethyl)phenyl]sulfonylamino]propanoic acid
CID 79185253
methyl 6-[4-(cyanomethyl)anilino]hexanoate
CID 82538913
4-[[4-(cyanomethyl)anilino]methyl]benzoic acid
CID 62301512
2-amino-3-[4-(cyanomethyl)anilino]propanoic acid
CID 103248146
3-(4-iodoanilino)propanoic acid
CID 28976553
2-[4-(cyanomethylamino)phenyl]acetonitrile
CID 60720877
2-[5-[[4-(cyanomethyl)anilino]methyl]thiophen-2-yl]acetic acid
CID 82894491
3-(4-anilinoanilino)propanoic acid
CID 54336200
2-[4-(ethylamino)phenyl]acetonitrile
CID 43229025
3-[4-(trifluoromethyl)anilino]propanoic acid
CID 28897348
4-[[4-(cyanomethyl)phenyl]carbamoyl-methylamino]butanoic acid
CID 62301697

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyanomethyl)anilino]propanoic acid?
The IUPAC name of 3-[4-(cyanomethyl)anilino]propanoic acid (CID 62301351) is 3-[4-(cyanomethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[4-(cyanomethyl)anilino]propanoic acid?
The canonical SMILES for 3-[4-(cyanomethyl)anilino]propanoic acid is N#CCc1ccc(NCCC(=O)O)cc1.
What is the InChIKey of 3-[4-(cyanomethyl)anilino]propanoic acid?
The InChIKey is UFMOVLLSIGUTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c12-7-5-9-1-3-10(4-2-9)13-8-6-11(14)15/h1-4,13H,5-6,8H2,(H,14,15).
What are the key properties of 3-[4-(cyanomethyl)anilino]propanoic acid?
3-[4-(cyanomethyl)anilino]propanoic acid has a molecular weight of 204.23 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyanomethyl)anilino]propanoic acid is sourced from PubChem (CID 62301351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).