5-[4-(cyanomethyl)anilino]pentanoic acid

C13H16N2O2 — CID 103248140

IUPAC5-[4-(cyanomethyl)anilino]pentanoic acid
SMILESN#CCc1ccc(NCCCCC(=O)O)cc1
InChIInChI=1S/C13H16N2O2/c14-9-8-11-4-6-12(7-5-11)15-10-2-1-3-13(16)17/h4-7,15H,1-3,8,10H2,(H,16,17)
InChIKeyDWSCSJHVCFZVTM-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.42
Rot. Bonds7

About 5-[4-(cyanomethyl)anilino]pentanoic acid

5-[4-(cyanomethyl)anilino]pentanoic acid (PubChem CID 103248140) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 5-[4-(cyanomethyl)anilino]pentanoic acid.

Molecular Properties

Compound Name5-[4-(cyanomethyl)anilino]pentanoic acid
PubChem CID103248140
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name5-[4-(cyanomethyl)anilino]pentanoic acid
SMILESN#CCc1ccc(NCCCCC(=O)O)cc1
InChIInChI=1S/C13H16N2O2/c14-9-8-11-4-6-12(7-5-11)15-10-2-1-3-13(16)17/h4-7,15H,1-3,8,10H2,(H,16,17)
InChIKeyDWSCSJHVCFZVTM-UHFFFAOYSA-N
XLogP2.42
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(cyanomethyl)anilino]propanoic acid
CID 62301351
methyl 6-[4-(cyanomethyl)anilino]hexanoate
CID 82538913
5-anilinopentanoic acid
CID 28972030
2-[4-(nonylamino)phenyl]acetonitrile
CID 63491741
5-(4-nitroanilino)pentanoic acid
CID 28972234
6-(4-nitroanilino)hexanoic acid
CID 15992782
2-[4-(3-ethylsulfonylpropylamino)phenyl]acetonitrile
CID 65093265
6-[(6-cyano-3-pyridinyl)amino]hexanoic acid
CID 115487217
4-[[4-(cyanomethyl)phenyl]carbamoyl-methylamino]butanoic acid
CID 62301697
4-[[4-(cyanomethyl)anilino]methyl]benzoic acid
CID 62301512
5-(3,4-difluoroanilino)pentanoic acid
CID 28972140
5-[4-(diethylamino)anilino]pentanoic acid
CID 63180274

Frequently Asked Questions

What is the IUPAC name of 5-[4-(cyanomethyl)anilino]pentanoic acid?
The IUPAC name of 5-[4-(cyanomethyl)anilino]pentanoic acid (CID 103248140) is 5-[4-(cyanomethyl)anilino]pentanoic acid.
What is the SMILES notation for 5-[4-(cyanomethyl)anilino]pentanoic acid?
The canonical SMILES for 5-[4-(cyanomethyl)anilino]pentanoic acid is N#CCc1ccc(NCCCCC(=O)O)cc1.
What is the InChIKey of 5-[4-(cyanomethyl)anilino]pentanoic acid?
The InChIKey is DWSCSJHVCFZVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c14-9-8-11-4-6-12(7-5-11)15-10-2-1-3-13(16)17/h4-7,15H,1-3,8,10H2,(H,16,17).
What are the key properties of 5-[4-(cyanomethyl)anilino]pentanoic acid?
5-[4-(cyanomethyl)anilino]pentanoic acid has a molecular weight of 232.28 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(cyanomethyl)anilino]pentanoic acid is sourced from PubChem (CID 103248140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).