2-[2-(oxan-4-ylmethylamino)ethoxy]benzoic acid

C15H21NO4 — CID 103250909

IUPAC2-[2-(oxan-4-ylmethylamino)ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCNCC1CCOCC1
InChIInChI=1S/C15H21NO4/c17-15(18)13-3-1-2-4-14(13)20-10-7-16-11-12-5-8-19-9-6-12/h1-4,12,16H,5-11H2,(H,17,18)
InChIKeyIGYQZAAHFBIHGK-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.78
Rot. Bonds7

About 2-[2-(oxan-4-ylmethylamino)ethoxy]benzoic acid

2-[2-(oxan-4-ylmethylamino)ethoxy]benzoic acid (PubChem CID 103250909) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[2-(oxan-4-ylmethylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(oxan-4-ylmethylamino)ethoxy]benzoic acid
PubChem CID103250909
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[2-(oxan-4-ylmethylamino)ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCNCC1CCOCC1
InChIInChI=1S/C15H21NO4/c17-15(18)13-3-1-2-4-14(13)20-10-7-16-11-12-5-8-19-9-6-12/h1-4,12,16H,5-11H2,(H,17,18)
InChIKeyIGYQZAAHFBIHGK-UHFFFAOYSA-N
XLogP1.78
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2-hydroxycyclopentyl)methylamino]ethoxy]benzoic acid
CID 103255159
2-[2-[(1-methylpiperidin-3-yl)methylamino]ethoxy]benzoic acid
CID 103244398
2-[2-(2-cyclopentylethylamino)ethoxy]benzoic acid
CID 103240030
2-[2-[(2-methylcyclopentyl)methylamino]ethoxy]benzoic acid
CID 107419482
2-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethoxy]benzoic acid
CID 103256335
2-[2-(2-bicyclo[2.2.1]heptanylmethylamino)ethoxy]benzoic acid
CID 103250950
2-[2-[[4-(hydroxymethyl)oxan-4-yl]amino]ethoxy]benzoic acid
CID 106300408
2-(2-ethoxyphenoxy)-N-(oxolan-3-ylmethyl)ethanamine
CID 62571173
2-(2-bromophenoxy)-N-(oxolan-3-ylmethyl)ethanamine
CID 62598290
2-[2-(2-phenylethylamino)ethoxy]benzoic acid
CID 103234116
2-[2-(3-methoxypropylamino)ethoxy]benzoic acid
CID 103237137
2-[2-(but-3-ynylamino)ethoxy]benzoic acid
CID 103251096

Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxan-4-ylmethylamino)ethoxy]benzoic acid?
The IUPAC name of 2-[2-(oxan-4-ylmethylamino)ethoxy]benzoic acid (CID 103250909) is 2-[2-(oxan-4-ylmethylamino)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(oxan-4-ylmethylamino)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-(oxan-4-ylmethylamino)ethoxy]benzoic acid is O=C(O)c1ccccc1OCCNCC1CCOCC1.
What is the InChIKey of 2-[2-(oxan-4-ylmethylamino)ethoxy]benzoic acid?
The InChIKey is IGYQZAAHFBIHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c17-15(18)13-3-1-2-4-14(13)20-10-7-16-11-12-5-8-19-9-6-12/h1-4,12,16H,5-11H2,(H,17,18).
What are the key properties of 2-[2-(oxan-4-ylmethylamino)ethoxy]benzoic acid?
2-[2-(oxan-4-ylmethylamino)ethoxy]benzoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxan-4-ylmethylamino)ethoxy]benzoic acid is sourced from PubChem (CID 103250909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).