2-amino-3-bromo-5-[2-(dimethylamino)-1-hydroxyethyl]benzoic acid

C11H15BrN2O3 — CID 154398551

IUPAC2-amino-3-bromo-5-[2-(dimethylamino)-1-hydroxyethyl]benzoic acid
SMILESCN(C)CC(O)c1cc(Br)c(N)c(C(=O)O)c1
InChIInChI=1S/C11H15BrN2O3/c1-14(2)5-9(15)6-3-7(11(16)17)10(13)8(12)4-6/h3-4,9,15H,5,13H2,1-2H3,(H,16,17)
InChIKeyAQYGVIMWEXNGOY-UHFFFAOYSA-N
MW303.16 g/mol
LogP1.32
Rot. Bonds4

About 2-amino-3-bromo-5-[2-(dimethylamino)-1-hydroxyethyl]benzoic acid

2-amino-3-bromo-5-[2-(dimethylamino)-1-hydroxyethyl]benzoic acid (PubChem CID 154398551) has the molecular formula C11H15BrN2O3 and a molecular weight of 303.16 g/mol. Its IUPAC name is 2-amino-3-bromo-5-[2-(dimethylamino)-1-hydroxyethyl]benzoic acid.

Molecular Properties

Compound Name2-amino-3-bromo-5-[2-(dimethylamino)-1-hydroxyethyl]benzoic acid
PubChem CID154398551
Molecular FormulaC11H15BrN2O3
Molecular Weight303.16 g/mol
Exact Mass302.03
IUPAC Name2-amino-3-bromo-5-[2-(dimethylamino)-1-hydroxyethyl]benzoic acid
SMILESCN(C)CC(O)c1cc(Br)c(N)c(C(=O)O)c1
InChIInChI=1S/C11H15BrN2O3/c1-14(2)5-9(15)6-3-7(11(16)17)10(13)8(12)4-6/h3-4,9,15H,5,13H2,1-2H3,(H,16,17)
InChIKeyAQYGVIMWEXNGOY-UHFFFAOYSA-N
XLogP1.32
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-3,5-dibromophenyl)-2-[di(propan-2-yl)amino]ethanol;hydrochloride
CID 70405130
2-amino-3-bromo-5-methylbenzoic acid
CID 2774400
4-amino-5-bromobenzene-1,3-dicarboxylic acid
CID 43828796
2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid
CID 82950414
1-[4-amino-3-[(dimethylamino)methyl]phenyl]-2-(dimethylamino)ethanol
CID 154167410
2-bromo-4-[(1R)-1-bromoethyl]benzoic acid
CID 97049467
5-amino-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid
CID 61478628
(1R)-2-amino-1-(4-amino-3-bromo-5-chlorophenyl)ethanol
CID 54051332
2-amino-5-bromo-3-chloro-4-methylbenzoic acid
CID 122552787
2-bromo-5-(dihydroxymethyl)benzoic acid
CID 91427555
2-bromo-5-(difluoromethyl)benzoic acid
CID 84707310
5-amino-3-chloro-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid
CID 107194989

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-bromo-5-[2-(dimethylamino)-1-hydroxyethyl]benzoic acid?
The IUPAC name of 2-amino-3-bromo-5-[2-(dimethylamino)-1-hydroxyethyl]benzoic acid (CID 154398551) is 2-amino-3-bromo-5-[2-(dimethylamino)-1-hydroxyethyl]benzoic acid.
What is the SMILES notation for 2-amino-3-bromo-5-[2-(dimethylamino)-1-hydroxyethyl]benzoic acid?
The canonical SMILES for 2-amino-3-bromo-5-[2-(dimethylamino)-1-hydroxyethyl]benzoic acid is CN(C)CC(O)c1cc(Br)c(N)c(C(=O)O)c1.
What is the InChIKey of 2-amino-3-bromo-5-[2-(dimethylamino)-1-hydroxyethyl]benzoic acid?
The InChIKey is AQYGVIMWEXNGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3/c1-14(2)5-9(15)6-3-7(11(16)17)10(13)8(12)4-6/h3-4,9,15H,5,13H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-3-bromo-5-[2-(dimethylamino)-1-hydroxyethyl]benzoic acid?
2-amino-3-bromo-5-[2-(dimethylamino)-1-hydroxyethyl]benzoic acid has a molecular weight of 303.16 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-bromo-5-[2-(dimethylamino)-1-hydroxyethyl]benzoic acid is sourced from PubChem (CID 154398551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).