3-bromo-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid

C14H18BrNO3 — CID 102822998

IUPAC3-bromo-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid
SMILESCN(CC1CCCOC1)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C14H18BrNO3/c1-16(8-10-3-2-4-19-9-10)13-6-11(14(17)18)5-12(15)7-13/h5-7,10H,2-4,8-9H2,1H3,(H,17,18)
InChIKeyIVNDORRMPOUKII-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.01
Rot. Bonds4

About 3-bromo-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid

3-bromo-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid (PubChem CID 102822998) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-bromo-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid
PubChem CID102822998
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name3-bromo-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid
SMILESCN(CC1CCCOC1)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C14H18BrNO3/c1-16(8-10-3-2-4-19-9-10)13-6-11(14(17)18)5-12(15)7-13/h5-7,10H,2-4,8-9H2,1H3,(H,17,18)
InChIKeyIVNDORRMPOUKII-UHFFFAOYSA-N
XLogP3.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-5-[cyclohexylmethyl(methyl)amino]benzoic acid
CID 102822872
3-bromo-5-chloro-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 103826926
3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 63711698
2-chloro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 55225499
1-(4-bromophenyl)-3-[methyl(oxan-3-ylmethyl)amino]propan-1-one
CID 63712506
2-amino-4-fluoro-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 63706925
4-bromo-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine
CID 63726450
1-[3-chloro-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone
CID 55226624
3-bromo-5-[butyl(methyl)amino]benzoic acid
CID 102822651
4-acetyl-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 75370788
N'-hydroxy-4-[methyl(oxan-3-ylmethyl)amino]benzenecarboximidamide
CID 76951558
1,3-dimethyl-5-[methyl(oxan-3-ylmethyl)amino]pyrazole-4-carboxylic acid
CID 63711700

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid?
The IUPAC name of 3-bromo-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid (CID 102822998) is 3-bromo-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid is CN(CC1CCCOC1)c1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid?
The InChIKey is IVNDORRMPOUKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-16(8-10-3-2-4-19-9-10)13-6-11(14(17)18)5-12(15)7-13/h5-7,10H,2-4,8-9H2,1H3,(H,17,18).
What are the key properties of 3-bromo-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid?
3-bromo-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid has a molecular weight of 328.21 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 102822998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).