5-bromo-2-[(4-methoxy-2,2-dimethylbutyl)amino]benzoic acid

C14H20BrNO3 — CID 114126373

IUPAC5-bromo-2-[(4-methoxy-2,2-dimethylbutyl)amino]benzoic acid
SMILESCOCCC(C)(C)CNc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C14H20BrNO3/c1-14(2,6-7-19-3)9-16-12-5-4-10(15)8-11(12)13(17)18/h4-5,8,16H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyNDAGGMGUZGJNHU-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.62
Rot. Bonds7

About 5-bromo-2-[(4-methoxy-2,2-dimethylbutyl)amino]benzoic acid

5-bromo-2-[(4-methoxy-2,2-dimethylbutyl)amino]benzoic acid (PubChem CID 114126373) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 5-bromo-2-[(4-methoxy-2,2-dimethylbutyl)amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(4-methoxy-2,2-dimethylbutyl)amino]benzoic acid
PubChem CID114126373
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name5-bromo-2-[(4-methoxy-2,2-dimethylbutyl)amino]benzoic acid
SMILESCOCCC(C)(C)CNc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C14H20BrNO3/c1-14(2,6-7-19-3)9-16-12-5-4-10(15)8-11(12)13(17)18/h4-5,8,16H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyNDAGGMGUZGJNHU-UHFFFAOYSA-N
XLogP3.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(4-methoxybutylamino)benzoic acid
CID 114895530
5-bromo-2-(ethylamino)benzoic acid
CID 12925315
5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 114895973
5-bromo-2-(but-2-ynylamino)benzoic acid
CID 114895978
5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 114136442
5-bromo-2-(2-fluoroethylamino)benzoic acid
CID 130504978
6-[(4-methoxy-2,2-dimethylbutyl)amino]-2-methylpyridine-3-carboxylic acid
CID 114125748
3-bromo-N-(4-methoxy-2,2-dimethylbutyl)benzamide
CID 113434323
5-bromo-2-(2-bromoprop-2-enylamino)benzoic acid
CID 114895980
5-bromo-2-[[2-(ethylamino)acetyl]amino]benzoic acid
CID 55031490
5-bromo-2-(butanoylamino)benzoic acid
CID 12631812
5-bromo-2-[3-(2,3-dimethylphenoxy)propylamino]benzoic acid
CID 18802996

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methoxy-2,2-dimethylbutyl)amino]benzoic acid?
The IUPAC name of 5-bromo-2-[(4-methoxy-2,2-dimethylbutyl)amino]benzoic acid (CID 114126373) is 5-bromo-2-[(4-methoxy-2,2-dimethylbutyl)amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(4-methoxy-2,2-dimethylbutyl)amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(4-methoxy-2,2-dimethylbutyl)amino]benzoic acid is COCCC(C)(C)CNc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[(4-methoxy-2,2-dimethylbutyl)amino]benzoic acid?
The InChIKey is NDAGGMGUZGJNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-14(2,6-7-19-3)9-16-12-5-4-10(15)8-11(12)13(17)18/h4-5,8,16H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 5-bromo-2-[(4-methoxy-2,2-dimethylbutyl)amino]benzoic acid?
5-bromo-2-[(4-methoxy-2,2-dimethylbutyl)amino]benzoic acid has a molecular weight of 330.22 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-methoxy-2,2-dimethylbutyl)amino]benzoic acid is sourced from PubChem (CID 114126373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).