3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid

C15H23NO3 — CID 63069312

IUPAC3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid
SMILESCC(C)CN(C)CCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C15H23NO3/c1-12(2)11-16(3)8-5-9-19-14-7-4-6-13(10-14)15(17)18/h4,6-7,10,12H,5,8-9,11H2,1-3H3,(H,17,18)
InChIKeyWUWLMMFXAFNWAL-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.74
Rot. Bonds8

About 3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid

3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid (PubChem CID 63069312) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid
PubChem CID63069312
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid
SMILESCC(C)CN(C)CCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C15H23NO3/c1-12(2)11-16(3)8-5-9-19-14-7-4-6-13(10-14)15(17)18/h4,6-7,10,12H,5,8-9,11H2,1-3H3,(H,17,18)
InChIKeyWUWLMMFXAFNWAL-UHFFFAOYSA-N
XLogP2.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.74
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

3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid
CID 20987555
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid
CID 22682901
3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid
CID 63067760
3-[[bis(2-methylpropyl)amino]methoxy]benzoic acid
CID 22686852
3-[3-[cyclobutylmethyl(methyl)amino]propoxy]benzoic acid
CID 63073190
3-[3-[ethyl(2-methylbutyl)amino]propoxy]benzoic acid
CID 79482407
3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 43532634
3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid
CID 54855119
3-[3-(3-iodophenoxy)propyl-methylamino]-2-methylpropanoic acid
CID 122120224
3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 113426090
3-[[butyl(methyl)amino]methoxy]benzoic acid
CID 22684745
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219

Frequently Asked Questions

What is the IUPAC name of 3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid?
The IUPAC name of 3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid (CID 63069312) is 3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid.
What is the SMILES notation for 3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid?
The canonical SMILES for 3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid is CC(C)CN(C)CCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid?
The InChIKey is WUWLMMFXAFNWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-12(2)11-16(3)8-5-9-19-14-7-4-6-13(10-14)15(17)18/h4,6-7,10,12H,5,8-9,11H2,1-3H3,(H,17,18).
What are the key properties of 3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid?
3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid is sourced from PubChem (CID 63069312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).