3-[N-(1-cyclohexylethyl)anilino]propanoic acid

C17H25NO2 — CID 65059416

IUPAC3-[N-(1-cyclohexylethyl)anilino]propanoic acid
SMILESCC(C1CCCCC1)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C17H25NO2/c1-14(15-8-4-2-5-9-15)18(13-12-17(19)20)16-10-6-3-7-11-16/h3,6-7,10-11,14-15H,2,4-5,8-9,12-13H2,1H3,(H,19,20)
InChIKeySKYXFWSMSJZFGS-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.94
Rot. Bonds6

About 3-[N-(1-cyclohexylethyl)anilino]propanoic acid

3-[N-(1-cyclohexylethyl)anilino]propanoic acid (PubChem CID 65059416) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-[N-(1-cyclohexylethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(1-cyclohexylethyl)anilino]propanoic acid
PubChem CID65059416
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-[N-(1-cyclohexylethyl)anilino]propanoic acid
SMILESCC(C1CCCCC1)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C17H25NO2/c1-14(15-8-4-2-5-9-15)18(13-12-17(19)20)16-10-6-3-7-11-16/h3,6-7,10-11,14-15H,2,4-5,8-9,12-13H2,1H3,(H,19,20)
InChIKeySKYXFWSMSJZFGS-UHFFFAOYSA-N
XLogP3.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[N-(1-cyclohexylethyl)anilino]propanoic acid?
The IUPAC name of 3-[N-(1-cyclohexylethyl)anilino]propanoic acid (CID 65059416) is 3-[N-(1-cyclohexylethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[N-(1-cyclohexylethyl)anilino]propanoic acid?
The canonical SMILES for 3-[N-(1-cyclohexylethyl)anilino]propanoic acid is CC(C1CCCCC1)N(CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-[N-(1-cyclohexylethyl)anilino]propanoic acid?
The InChIKey is SKYXFWSMSJZFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-14(15-8-4-2-5-9-15)18(13-12-17(19)20)16-10-6-3-7-11-16/h3,6-7,10-11,14-15H,2,4-5,8-9,12-13H2,1H3,(H,19,20).
What are the key properties of 3-[N-(1-cyclohexylethyl)anilino]propanoic acid?
3-[N-(1-cyclohexylethyl)anilino]propanoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(1-cyclohexylethyl)anilino]propanoic acid is sourced from PubChem (CID 65059416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).