3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid

C15H21NO3 — CID 115221817

IUPAC3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCCC2CCOCC2)c1
InChIInChI=1S/C15H21NO3/c17-15(18)14-3-1-2-13(10-14)11-16-7-4-12-5-8-19-9-6-12/h1-3,10,12,16H,4-9,11H2,(H,17,18)
InChIKeyCTJVRHZEBNLMFY-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.29
Rot. Bonds6

About 3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid

3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid (PubChem CID 115221817) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid
PubChem CID115221817
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCCC2CCOCC2)c1
InChIInChI=1S/C15H21NO3/c17-15(18)14-3-1-2-13(10-14)11-16-7-4-12-5-8-19-9-6-12/h1-3,10,12,16H,4-9,11H2,(H,17,18)
InChIKeyCTJVRHZEBNLMFY-UHFFFAOYSA-N
XLogP2.29
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 113415251
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3-(oxan-4-ylmethylsulfamoylmethyl)benzoic acid
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3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid
CID 61205581
3-[[[2-(oxan-4-yloxy)-4-pyridinyl]methylamino]methyl]benzoic acid
CID 122031287
3-[(morpholin-4-ylamino)methyl]benzoic acid
CID 103261048
3-[(2-cyclohexyloxyethylamino)methyl]benzoic acid
CID 103251667
3-[2-[2-(oxan-3-yl)ethylamino]-2-oxoethyl]benzoic acid
CID 136556483
3-[(2-cyclohexylethylamino)methyl]phenol
CID 60752412
3-[(but-3-ynylamino)methyl]benzoic acid
CID 103251109
3-[[(4-methyloxan-4-yl)amino]methyl]benzoic acid
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3-[[[2-(cyclopropylamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 103239145

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid?
The IUPAC name of 3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid (CID 115221817) is 3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid is O=C(O)c1cccc(CNCCC2CCOCC2)c1.
What is the InChIKey of 3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid?
The InChIKey is CTJVRHZEBNLMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c17-15(18)14-3-1-2-13(10-14)11-16-7-4-12-5-8-19-9-6-12/h1-3,10,12,16H,4-9,11H2,(H,17,18).
What are the key properties of 3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid?
3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 115221817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).