3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid

C14H21NO3 — CID 43532634

IUPAC3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid
SMILESCCC(C)N(C)CCOc1cccc(C(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-4-11(2)15(3)8-9-18-13-7-5-6-12(10-13)14(16)17/h5-7,10-11H,4,8-9H2,1-3H3,(H,16,17)
InChIKeyOBIYJYUVWDAHFA-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.49
Rot. Bonds7

About 3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid

3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid (PubChem CID 43532634) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid
PubChem CID43532634
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid
SMILESCCC(C)N(C)CCOc1cccc(C(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-4-11(2)15(3)8-9-18-13-7-5-6-12(10-13)14(16)17/h5-7,10-11H,4,8-9H2,1-3H3,(H,16,17)
InChIKeyOBIYJYUVWDAHFA-UHFFFAOYSA-N
XLogP2.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 113426090
3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid
CID 63067760
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid
CID 22682901
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-[2-[(2-amino-2-oxoethyl)-methylamino]ethoxy]benzoic acid
CID 43532655
3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid
CID 63069312
3-[2-[1-cyanopropan-2-yl(methyl)amino]ethoxy]benzohydrazide
CID 63583349
3-[3-[ethyl(2-methylbutyl)amino]propoxy]benzoic acid
CID 79482407
3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzoic acid
CID 79386793
3-[2-[methyl(pentan-3-yl)amino]ethoxy]benzohydrazide
CID 63571617
3-[2-(1-methoxyethoxy)ethoxy]benzoic acid
CID 18784841
N-methyl-N-[2-[3-(methylaminomethyl)phenoxy]ethyl]butan-2-amine
CID 55074867

Frequently Asked Questions

What is the IUPAC name of 3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid (CID 43532634) is 3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid is CCC(C)N(C)CCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid?
The InChIKey is OBIYJYUVWDAHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-11(2)15(3)8-9-18-13-7-5-6-12(10-13)14(16)17/h5-7,10-11H,4,8-9H2,1-3H3,(H,16,17).
What are the key properties of 3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid?
3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 43532634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).