2-[[butyl(ethyl)amino]methoxy]benzoic acid

C14H21NO3 — CID 22685507

IUPAC2-[[butyl(ethyl)amino]methoxy]benzoic acid
SMILESCCCCN(CC)COc1ccccc1C(=O)O
InChIInChI=1S/C14H21NO3/c1-3-5-10-15(4-2)11-18-13-9-7-6-8-12(13)14(16)17/h6-9H,3-5,10-11H2,1-2H3,(H,16,17)
InChIKeyXGIPWRFKVAFQER-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.84
Rot. Bonds8

About 2-[[butyl(ethyl)amino]methoxy]benzoic acid

2-[[butyl(ethyl)amino]methoxy]benzoic acid (PubChem CID 22685507) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[[butyl(ethyl)amino]methoxy]benzoic acid.

Molecular Properties

Compound Name2-[[butyl(ethyl)amino]methoxy]benzoic acid
PubChem CID22685507
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[[butyl(ethyl)amino]methoxy]benzoic acid
SMILESCCCCN(CC)COc1ccccc1C(=O)O
InChIInChI=1S/C14H21NO3/c1-3-5-10-15(4-2)11-18-13-9-7-6-8-12(13)14(16)17/h6-9H,3-5,10-11H2,1-2H3,(H,16,17)
InChIKeyXGIPWRFKVAFQER-UHFFFAOYSA-N
XLogP2.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-butoxybenzoic acid;carbonic acid
CID 137455653
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
2-[2-[butyl(ethyl)amino]ethoxy]benzohydrazide
CID 63569772
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-(2-pentoxybenzoyl)oxybenzoic acid
CID 54855144
2-(dibutylamino)-1-(2-ethoxyphenyl)ethanone
CID 43794795
2-(3-pentoxypropoxy)benzoic acid
CID 63074508
2-[[2-hydroxyethyl(methyl)amino]methoxy]benzoic acid
CID 20985961
2-[[butyl(methyl)amino]methoxy]benzamide
CID 39255586
2-ethoxybenzoic acid;zinc
CID 172723273

Frequently Asked Questions

What is the IUPAC name of 2-[[butyl(ethyl)amino]methoxy]benzoic acid?
The IUPAC name of 2-[[butyl(ethyl)amino]methoxy]benzoic acid (CID 22685507) is 2-[[butyl(ethyl)amino]methoxy]benzoic acid.
What is the SMILES notation for 2-[[butyl(ethyl)amino]methoxy]benzoic acid?
The canonical SMILES for 2-[[butyl(ethyl)amino]methoxy]benzoic acid is CCCCN(CC)COc1ccccc1C(=O)O.
What is the InChIKey of 2-[[butyl(ethyl)amino]methoxy]benzoic acid?
The InChIKey is XGIPWRFKVAFQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-5-10-15(4-2)11-18-13-9-7-6-8-12(13)14(16)17/h6-9H,3-5,10-11H2,1-2H3,(H,16,17).
What are the key properties of 2-[[butyl(ethyl)amino]methoxy]benzoic acid?
2-[[butyl(ethyl)amino]methoxy]benzoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butyl(ethyl)amino]methoxy]benzoic acid is sourced from PubChem (CID 22685507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).