2-bromo-4-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid

C14H20BrNO3 — CID 106149542

IUPAC2-bromo-4-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid
SMILESCC(C)(CCCO)CNc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C14H20BrNO3/c1-14(2,6-3-7-17)9-16-10-4-5-11(13(18)19)12(15)8-10/h4-5,8,16-17H,3,6-7,9H2,1-2H3,(H,18,19)
InChIKeyAMXYZLLGGYOFNZ-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.36
Rot. Bonds7

About 2-bromo-4-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid

2-bromo-4-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid (PubChem CID 106149542) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 2-bromo-4-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid
PubChem CID106149542
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name2-bromo-4-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid
SMILESCC(C)(CCCO)CNc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C14H20BrNO3/c1-14(2,6-3-7-17)9-16-10-4-5-11(13(18)19)12(15)8-10/h4-5,8,16-17H,3,6-7,9H2,1-2H3,(H,18,19)
InChIKeyAMXYZLLGGYOFNZ-UHFFFAOYSA-N
XLogP3.36
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-(2,2-dimethylheptylamino)benzoic acid
CID 107282204
2-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 107282368
2-bromo-4-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid
CID 107281842
2-bromo-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzoic acid
CID 106178629
2-fluoro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzoic acid
CID 114150322
5-(4-amino-3-methylanilino)-4,4-dimethylpentan-1-ol
CID 106141231
2-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid
CID 107282200
6-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-methylpyridine-3-carboxylic acid
CID 106148798
2-bromo-5-chloro-N-(5-hydroxy-2,2-dimethylpentyl)benzamide
CID 103899354
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid
CID 115363246
2-bromo-4-hydrazinylbenzoic acid
CID 119017518
4-(benzylamino)-2-bromobenzoic acid
CID 107281682

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid?
The IUPAC name of 2-bromo-4-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid (CID 106149542) is 2-bromo-4-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-4-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-4-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid is CC(C)(CCCO)CNc1ccc(C(=O)O)c(Br)c1.
What is the InChIKey of 2-bromo-4-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid?
The InChIKey is AMXYZLLGGYOFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-14(2,6-3-7-17)9-16-10-4-5-11(13(18)19)12(15)8-10/h4-5,8,16-17H,3,6-7,9H2,1-2H3,(H,18,19).
What are the key properties of 2-bromo-4-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid?
2-bromo-4-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid has a molecular weight of 330.22 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid is sourced from PubChem (CID 106149542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).