4-bromo-2-[ethyl(oxolan-2-ylmethyl)amino]benzoic acid

C14H18BrNO3 — CID 61434621

IUPAC4-bromo-2-[ethyl(oxolan-2-ylmethyl)amino]benzoic acid
SMILESCCN(CC1CCCO1)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C14H18BrNO3/c1-2-16(9-11-4-3-7-19-11)13-8-10(15)5-6-12(13)14(17)18/h5-6,8,11H,2-4,7,9H2,1H3,(H,17,18)
InChIKeyGDLQFAPRADSFOE-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.15
Rot. Bonds5

About 4-bromo-2-[ethyl(oxolan-2-ylmethyl)amino]benzoic acid

4-bromo-2-[ethyl(oxolan-2-ylmethyl)amino]benzoic acid (PubChem CID 61434621) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 4-bromo-2-[ethyl(oxolan-2-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[ethyl(oxolan-2-ylmethyl)amino]benzoic acid
PubChem CID61434621
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name4-bromo-2-[ethyl(oxolan-2-ylmethyl)amino]benzoic acid
SMILESCCN(CC1CCCO1)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C14H18BrNO3/c1-2-16(9-11-4-3-7-19-11)13-8-10(15)5-6-12(13)14(17)18/h5-6,8,11H,2-4,7,9H2,1H3,(H,17,18)
InChIKeyGDLQFAPRADSFOE-UHFFFAOYSA-N
XLogP3.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-2-[ethyl(oxolan-2-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

5-bromo-2-[ethyl(oxolan-2-ylmethyl)amino]pyridine-3-carboxylic acid
CID 62000205
5-amino-2-[ethyl(oxolan-2-ylmethyl)amino]benzamide
CID 61439301
2-[ethyl(oxolan-2-ylmethyl)amino]-4-methoxybenzenecarbothioamide
CID 81305905
5-chloro-2-[ethyl(oxolan-2-ylmethyl)amino]pyridine-4-carboxylic acid
CID 114919337
4-[ethyl(oxolan-2-ylmethyl)amino]-2,6-dimethylpyridine-3-carboxylic acid
CID 81052982
3-chloro-2-[ethyl(oxolan-2-ylmethyl)amino]pyridine-4-carboxylic acid
CID 107062367
1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanone
CID 61431815
4-bromo-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65159009
2-(bromomethyl)-5-chloro-N-ethyl-N-(oxolan-2-ylmethyl)aniline
CID 107081294
2-bromo-4-[ethyl(oxolan-2-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 107278620
4-chloro-2-[cyclobutylmethyl(ethyl)amino]benzoic acid
CID 107399503
6-[ethyl(oxolan-2-ylmethyl)amino]pyrazine-2-carboxylic acid
CID 66457647

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[ethyl(oxolan-2-ylmethyl)amino]benzoic acid?
The IUPAC name of 4-bromo-2-[ethyl(oxolan-2-ylmethyl)amino]benzoic acid (CID 61434621) is 4-bromo-2-[ethyl(oxolan-2-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[ethyl(oxolan-2-ylmethyl)amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[ethyl(oxolan-2-ylmethyl)amino]benzoic acid is CCN(CC1CCCO1)c1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[ethyl(oxolan-2-ylmethyl)amino]benzoic acid?
The InChIKey is GDLQFAPRADSFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-2-16(9-11-4-3-7-19-11)13-8-10(15)5-6-12(13)14(17)18/h5-6,8,11H,2-4,7,9H2,1H3,(H,17,18).
What are the key properties of 4-bromo-2-[ethyl(oxolan-2-ylmethyl)amino]benzoic acid?
4-bromo-2-[ethyl(oxolan-2-ylmethyl)amino]benzoic acid has a molecular weight of 328.21 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[ethyl(oxolan-2-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 61434621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).