4-[2-[methyl(oxan-4-yl)amino]ethoxy]benzoic acid

C15H21NO4 — CID 43611392

IUPAC4-[2-[methyl(oxan-4-yl)amino]ethoxy]benzoic acid
SMILESCN(CCOc1ccc(C(=O)O)cc1)C1CCOCC1
InChIInChI=1S/C15H21NO4/c1-16(13-6-9-19-10-7-13)8-11-20-14-4-2-12(3-5-14)15(17)18/h2-5,13H,6-11H2,1H3,(H,17,18)
InChIKeyAPXLEQUVHOWMQG-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.87
Rot. Bonds6

About 4-[2-[methyl(oxan-4-yl)amino]ethoxy]benzoic acid

4-[2-[methyl(oxan-4-yl)amino]ethoxy]benzoic acid (PubChem CID 43611392) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[2-[methyl(oxan-4-yl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[methyl(oxan-4-yl)amino]ethoxy]benzoic acid
PubChem CID43611392
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-[2-[methyl(oxan-4-yl)amino]ethoxy]benzoic acid
SMILESCN(CCOc1ccc(C(=O)O)cc1)C1CCOCC1
InChIInChI=1S/C15H21NO4/c1-16(13-6-9-19-10-7-13)8-11-20-14-4-2-12(3-5-14)15(17)18/h2-5,13H,6-11H2,1H3,(H,17,18)
InChIKeyAPXLEQUVHOWMQG-UHFFFAOYSA-N
XLogP1.87
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[cyclohexyl(methyl)amino]propoxy]benzoic acid
CID 22681784
4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid
CID 20985865
4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 43611411
3-[2-[methyl(oxan-4-yl)amino]ethoxy]benzohydrazide
CID 63573326
4-[2-[cyclopentylmethyl(methyl)amino]ethoxy]benzoic acid
CID 63630897
4-[2-[butyl(cyclopropyl)amino]ethoxy]benzoic acid
CID 61441620
4-[3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile
CID 43611129
3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid
CID 22680674
2-amino-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]acetamide
CID 119875630
4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzoic acid
CID 102741131
3-[(4-ethoxybenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 122146346
N-[2-[4-(ethylaminomethyl)phenoxy]ethyl]-N-methyloxolan-3-amine
CID 82753827

Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl(oxan-4-yl)amino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[methyl(oxan-4-yl)amino]ethoxy]benzoic acid (CID 43611392) is 4-[2-[methyl(oxan-4-yl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[methyl(oxan-4-yl)amino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[methyl(oxan-4-yl)amino]ethoxy]benzoic acid is CN(CCOc1ccc(C(=O)O)cc1)C1CCOCC1.
What is the InChIKey of 4-[2-[methyl(oxan-4-yl)amino]ethoxy]benzoic acid?
The InChIKey is APXLEQUVHOWMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-16(13-6-9-19-10-7-13)8-11-20-14-4-2-12(3-5-14)15(17)18/h2-5,13H,6-11H2,1H3,(H,17,18).
What are the key properties of 4-[2-[methyl(oxan-4-yl)amino]ethoxy]benzoic acid?
4-[2-[methyl(oxan-4-yl)amino]ethoxy]benzoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl(oxan-4-yl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 43611392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).