2-bromo-2-[4-(dimethylamino)phenyl]acetic acid

C10H12BrNO2 — CID 20558335

IUPAC2-bromo-2-[4-(dimethylamino)phenyl]acetic acid
SMILESCN(C)c1ccc(C(Br)C(=O)O)cc1
InChIInChI=1S/C10H12BrNO2/c1-12(2)8-5-3-7(4-6-8)9(11)10(13)14/h3-6,9H,1-2H3,(H,13,14)
InChIKeyTVHDGNJQUWIFIS-UHFFFAOYSA-N
MW258.12 g/mol
LogP2.27
Rot. Bonds3

About 2-bromo-2-[4-(dimethylamino)phenyl]acetic acid

2-bromo-2-[4-(dimethylamino)phenyl]acetic acid (PubChem CID 20558335) has the molecular formula C10H12BrNO2 and a molecular weight of 258.12 g/mol. Its IUPAC name is 2-bromo-2-[4-(dimethylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-bromo-2-[4-(dimethylamino)phenyl]acetic acid
PubChem CID20558335
Molecular FormulaC10H12BrNO2
Molecular Weight258.12 g/mol
Exact Mass257.01
IUPAC Name2-bromo-2-[4-(dimethylamino)phenyl]acetic acid
SMILESCN(C)c1ccc(C(Br)C(=O)O)cc1
InChIInChI=1S/C10H12BrNO2/c1-12(2)8-5-3-7(4-6-8)9(11)10(13)14/h3-6,9H,1-2H3,(H,13,14)
InChIKeyTVHDGNJQUWIFIS-UHFFFAOYSA-N
XLogP2.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-2-[4-(dimethylamino)phenyl]acetate
CID 58583827
(2S)-2-amino-2-[4-(dimethylamino)phenyl]acetic acid
CID 7022656
2-[4-(dimethylamino)phenyl]-2-hydrazinylacetic acid
CID 82126690
2-[4-(dimethylamino)phenyl]-3-methoxypropanoic acid
CID 58915416
2-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one;hydrochloride
CID 172756921
(3R)-3-[4-(dimethylamino)phenyl]-3-hydroxypropanoic acid
CID 95440369
2-[4-(dimethylamino)phenyl]-2-(methanesulfonamido)acetic acid
CID 82093363
2,2-bis[4-(dimethylamino)phenyl]acetaldehyde
CID 54292070
2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid
CID 15120645
2,4-bis[4-(dimethylamino)phenyl]-1,1,5,5-tetrahydroxypentan-3-one
CID 174873775
1-chloro-1-[4-(dimethylamino)phenyl]propan-2-one
CID 82161718
2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid;ethane
CID 143579320

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[4-(dimethylamino)phenyl]acetic acid?
The IUPAC name of 2-bromo-2-[4-(dimethylamino)phenyl]acetic acid (CID 20558335) is 2-bromo-2-[4-(dimethylamino)phenyl]acetic acid.
What is the SMILES notation for 2-bromo-2-[4-(dimethylamino)phenyl]acetic acid?
The canonical SMILES for 2-bromo-2-[4-(dimethylamino)phenyl]acetic acid is CN(C)c1ccc(C(Br)C(=O)O)cc1.
What is the InChIKey of 2-bromo-2-[4-(dimethylamino)phenyl]acetic acid?
The InChIKey is TVHDGNJQUWIFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-12(2)8-5-3-7(4-6-8)9(11)10(13)14/h3-6,9H,1-2H3,(H,13,14).
What are the key properties of 2-bromo-2-[4-(dimethylamino)phenyl]acetic acid?
2-bromo-2-[4-(dimethylamino)phenyl]acetic acid has a molecular weight of 258.12 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[4-(dimethylamino)phenyl]acetic acid is sourced from PubChem (CID 20558335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).