5-bromo-2-(oxan-3-ylmethylamino)benzoic acid

C13H16BrNO3 — CID 114895502

IUPAC5-bromo-2-(oxan-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NCC1CCCOC1
InChIInChI=1S/C13H16BrNO3/c14-10-3-4-12(11(6-10)13(16)17)15-7-9-2-1-5-18-8-9/h3-4,6,9,15H,1-2,5,7-8H2,(H,16,17)
InChIKeyVTRZOPUDSNXHLP-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.99
Rot. Bonds4

About 5-bromo-2-(oxan-3-ylmethylamino)benzoic acid

5-bromo-2-(oxan-3-ylmethylamino)benzoic acid (PubChem CID 114895502) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 5-bromo-2-(oxan-3-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(oxan-3-ylmethylamino)benzoic acid
PubChem CID114895502
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name5-bromo-2-(oxan-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NCC1CCCOC1
InChIInChI=1S/C13H16BrNO3/c14-10-3-4-12(11(6-10)13(16)17)15-7-9-2-1-5-18-8-9/h3-4,6,9,15H,1-2,5,7-8H2,(H,16,17)
InChIKeyVTRZOPUDSNXHLP-UHFFFAOYSA-N
XLogP2.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 63740223
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2-fluoro-5-(oxan-3-ylmethylamino)benzoic acid
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5-bromo-2-(thiolan-2-ylmethylamino)benzoic acid
CID 114895916
3-(oxan-3-ylmethylamino)pyridazine-4-carboxylic acid
CID 80517608
2-(cyclobutylmethylamino)-5-methylbenzoic acid
CID 62514472
5-amino-2-(cyclobutylmethylamino)benzoic acid
CID 60989727
5-bromo-2-(2-fluoroethylamino)benzoic acid
CID 130504978
4-bromo-N-(oxolan-3-ylmethyl)-2-(trifluoromethoxy)aniline
CID 103192873
5-bromo-2-(1,4-dioxan-2-ylmethylcarbamoylamino)benzoic acid
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5-bromo-2-[(2-cyclopropylacetyl)amino]benzoic acid
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5-bromo-2-(ethylamino)benzoic acid
CID 12925315

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(oxan-3-ylmethylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(oxan-3-ylmethylamino)benzoic acid (CID 114895502) is 5-bromo-2-(oxan-3-ylmethylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(oxan-3-ylmethylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(oxan-3-ylmethylamino)benzoic acid is O=C(O)c1cc(Br)ccc1NCC1CCCOC1.
What is the InChIKey of 5-bromo-2-(oxan-3-ylmethylamino)benzoic acid?
The InChIKey is VTRZOPUDSNXHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c14-10-3-4-12(11(6-10)13(16)17)15-7-9-2-1-5-18-8-9/h3-4,6,9,15H,1-2,5,7-8H2,(H,16,17).
What are the key properties of 5-bromo-2-(oxan-3-ylmethylamino)benzoic acid?
5-bromo-2-(oxan-3-ylmethylamino)benzoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(oxan-3-ylmethylamino)benzoic acid is sourced from PubChem (CID 114895502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).