4-[3-[cyclohexyl(methyl)amino]propoxy]benzoic acid

C17H25NO3 — CID 22681784

IUPAC4-[3-[cyclohexyl(methyl)amino]propoxy]benzoic acid
SMILESCN(CCCOc1ccc(C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C17H25NO3/c1-18(15-6-3-2-4-7-15)12-5-13-21-16-10-8-14(9-11-16)17(19)20/h8-11,15H,2-7,12-13H2,1H3,(H,19,20)
InChIKeyUEJNHQXTKNTIHS-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.42
Rot. Bonds7

About 4-[3-[cyclohexyl(methyl)amino]propoxy]benzoic acid

4-[3-[cyclohexyl(methyl)amino]propoxy]benzoic acid (PubChem CID 22681784) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[3-[cyclohexyl(methyl)amino]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[cyclohexyl(methyl)amino]propoxy]benzoic acid
PubChem CID22681784
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-[3-[cyclohexyl(methyl)amino]propoxy]benzoic acid
SMILESCN(CCCOc1ccc(C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C17H25NO3/c1-18(15-6-3-2-4-7-15)12-5-13-21-16-10-8-14(9-11-16)17(19)20/h8-11,15H,2-7,12-13H2,1H3,(H,19,20)
InChIKeyUEJNHQXTKNTIHS-UHFFFAOYSA-N
XLogP3.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.42
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

4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid
CID 20985865
N-[3-(4-bromophenoxy)propyl]-N-methylcyclohexanamine
CID 5262176
4-[2-[methyl(oxan-4-yl)amino]ethoxy]benzoic acid
CID 43611392
3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid
CID 22680674
4-[2-[cyclopentylmethyl(methyl)amino]ethoxy]benzoic acid
CID 63630897
4-[3-[methyl(propyl)amino]propoxy]benzoic acid
CID 63069119
4-[2-(4-cyclohexylphenoxy)ethoxy]benzoic acid
CID 22682606
N-cyclohexyl-N-methyl-4-pentoxybenzamide
CID 112760417
N-methyl-N-[7-(4-phenylmethoxyphenoxy)heptyl]cyclohexanamine
CID 54113612
4-[2-[butyl(cyclopropyl)amino]ethoxy]benzoic acid
CID 61441620
4-[3-(2-ethylcyclohexyl)propoxy]benzoic acid
CID 57244924
N-[2-(4-aminophenoxy)ethyl]-N-methylcyclooctanamine
CID 89350544

Frequently Asked Questions

What is the IUPAC name of 4-[3-[cyclohexyl(methyl)amino]propoxy]benzoic acid?
The IUPAC name of 4-[3-[cyclohexyl(methyl)amino]propoxy]benzoic acid (CID 22681784) is 4-[3-[cyclohexyl(methyl)amino]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[cyclohexyl(methyl)amino]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[cyclohexyl(methyl)amino]propoxy]benzoic acid is CN(CCCOc1ccc(C(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 4-[3-[cyclohexyl(methyl)amino]propoxy]benzoic acid?
The InChIKey is UEJNHQXTKNTIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-18(15-6-3-2-4-7-15)12-5-13-21-16-10-8-14(9-11-16)17(19)20/h8-11,15H,2-7,12-13H2,1H3,(H,19,20).
What are the key properties of 4-[3-[cyclohexyl(methyl)amino]propoxy]benzoic acid?
4-[3-[cyclohexyl(methyl)amino]propoxy]benzoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[cyclohexyl(methyl)amino]propoxy]benzoic acid is sourced from PubChem (CID 22681784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).