2-[N-(4-cyanobutyl)anilino]acetic acid

C13H16N2O2 — CID 54925845

IUPAC2-[N-(4-cyanobutyl)anilino]acetic acid
SMILESN#CCCCCN(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H16N2O2/c14-9-5-2-6-10-15(11-13(16)17)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,10-11H2,(H,16,17)
InChIKeyJXNMPTWDPIRSSB-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.27
Rot. Bonds7

About 2-[N-(4-cyanobutyl)anilino]acetic acid

2-[N-(4-cyanobutyl)anilino]acetic acid (PubChem CID 54925845) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-[N-(4-cyanobutyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(4-cyanobutyl)anilino]acetic acid
PubChem CID54925845
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-[N-(4-cyanobutyl)anilino]acetic acid
SMILESN#CCCCCN(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H16N2O2/c14-9-5-2-6-10-15(11-13(16)17)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,10-11H2,(H,16,17)
InChIKeyJXNMPTWDPIRSSB-UHFFFAOYSA-N
XLogP2.27
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(4-phenylbutyl)anilino]acetic acid
CID 114334085
2-[N-(4-methylpentyl)anilino]acetic acid
CID 83158703
2-[N-(2-fluoroethyl)anilino]acetic acid
CID 80695763
2-[N-(2-cyanoethyl)anilino]acetohydrazide
CID 63570453
3-(N-[2-(2-cyanoethylamino)-2-oxoethyl]anilino)propanoic acid
CID 60839580
5-[N-(2-cyanoethyl)anilino]pentanehydrazide
CID 63570456
N-carbamoyl-2-[N-(2-cyanoethyl)anilino]acetamide
CID 24692153
3-[N-(9-bromononyl)anilino]propanenitrile
CID 105343582
3-(N-[2-(2-bromophenyl)-2-oxoethyl]anilino)propanenitrile
CID 60679700
3-(N-[2-(4-methylphenyl)-2-oxoethyl]anilino)propanenitrile
CID 62050959
3-[N-(cyanomethyl)anilino]propanoic acid
CID 60839584
2-[N-(3,3,3-trifluoropropyl)anilino]acetic acid
CID 64566938

Frequently Asked Questions

What is the IUPAC name of 2-[N-(4-cyanobutyl)anilino]acetic acid?
The IUPAC name of 2-[N-(4-cyanobutyl)anilino]acetic acid (CID 54925845) is 2-[N-(4-cyanobutyl)anilino]acetic acid.
What is the SMILES notation for 2-[N-(4-cyanobutyl)anilino]acetic acid?
The canonical SMILES for 2-[N-(4-cyanobutyl)anilino]acetic acid is N#CCCCCN(CC(=O)O)c1ccccc1.
What is the InChIKey of 2-[N-(4-cyanobutyl)anilino]acetic acid?
The InChIKey is JXNMPTWDPIRSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c14-9-5-2-6-10-15(11-13(16)17)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,10-11H2,(H,16,17).
What are the key properties of 2-[N-(4-cyanobutyl)anilino]acetic acid?
2-[N-(4-cyanobutyl)anilino]acetic acid has a molecular weight of 232.28 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(4-cyanobutyl)anilino]acetic acid is sourced from PubChem (CID 54925845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).