3-[3-[ethyl(2-methylbutyl)amino]propoxy]benzoic acid

C17H27NO3 — CID 79482407

IUPAC3-[3-[ethyl(2-methylbutyl)amino]propoxy]benzoic acid
SMILESCCC(C)CN(CC)CCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C17H27NO3/c1-4-14(3)13-18(5-2)10-7-11-21-16-9-6-8-15(12-16)17(19)20/h6,8-9,12,14H,4-5,7,10-11,13H2,1-3H3,(H,19,20)
InChIKeyRLEKTHPYYOYSTN-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.52
Rot. Bonds10

About 3-[3-[ethyl(2-methylbutyl)amino]propoxy]benzoic acid

3-[3-[ethyl(2-methylbutyl)amino]propoxy]benzoic acid (PubChem CID 79482407) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-[3-[ethyl(2-methylbutyl)amino]propoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-[ethyl(2-methylbutyl)amino]propoxy]benzoic acid
PubChem CID79482407
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name3-[3-[ethyl(2-methylbutyl)amino]propoxy]benzoic acid
SMILESCCC(C)CN(CC)CCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C17H27NO3/c1-4-14(3)13-18(5-2)10-7-11-21-16-9-6-8-15(12-16)17(19)20/h6,8-9,12,14H,4-5,7,10-11,13H2,1-3H3,(H,19,20)
InChIKeyRLEKTHPYYOYSTN-UHFFFAOYSA-N
XLogP3.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.52
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-[methyl(2-methylpropyl)amino]propoxy]benzoic acid
CID 63069312
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid
CID 22682901
3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 43532634
3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid
CID 63067760
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 113426090
3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid
CID 20987555
3-[[bis(2-methylpropyl)amino]methoxy]benzoic acid
CID 22686852
3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid
CID 82097997
3-[3-[cyclopentyl(ethyl)amino]propoxy]benzoic acid
CID 63066891
3-[3-(2-propan-2-yloxyethoxy)propoxy]benzoic acid
CID 63073446
3-[2-(1-methoxyethoxy)ethoxy]benzoic acid
CID 18784841

Frequently Asked Questions

What is the IUPAC name of 3-[3-[ethyl(2-methylbutyl)amino]propoxy]benzoic acid?
The IUPAC name of 3-[3-[ethyl(2-methylbutyl)amino]propoxy]benzoic acid (CID 79482407) is 3-[3-[ethyl(2-methylbutyl)amino]propoxy]benzoic acid.
What is the SMILES notation for 3-[3-[ethyl(2-methylbutyl)amino]propoxy]benzoic acid?
The canonical SMILES for 3-[3-[ethyl(2-methylbutyl)amino]propoxy]benzoic acid is CCC(C)CN(CC)CCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-[ethyl(2-methylbutyl)amino]propoxy]benzoic acid?
The InChIKey is RLEKTHPYYOYSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-4-14(3)13-18(5-2)10-7-11-21-16-9-6-8-15(12-16)17(19)20/h6,8-9,12,14H,4-5,7,10-11,13H2,1-3H3,(H,19,20).
What are the key properties of 3-[3-[ethyl(2-methylbutyl)amino]propoxy]benzoic acid?
3-[3-[ethyl(2-methylbutyl)amino]propoxy]benzoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[ethyl(2-methylbutyl)amino]propoxy]benzoic acid is sourced from PubChem (CID 79482407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).