2-amino-2-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]acetic acid

C12H15BrN2O2 — CID 117481892

IUPAC2-amino-2-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]acetic acid
SMILESCN1CC(c2ccc(C(N)C(=O)O)cc2Br)C1
InChIInChI=1S/C12H15BrN2O2/c1-15-5-8(6-15)9-3-2-7(4-10(9)13)11(14)12(16)17/h2-4,8,11H,5-6,14H2,1H3,(H,16,17)
InChIKeyRCRAWDCLKIISCL-UHFFFAOYSA-N
MW299.17 g/mol
LogP1.56
Rot. Bonds3

About 2-amino-2-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]acetic acid

2-amino-2-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]acetic acid (PubChem CID 117481892) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 2-amino-2-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]acetic acid
PubChem CID117481892
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name2-amino-2-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]acetic acid
SMILESCN1CC(c2ccc(C(N)C(=O)O)cc2Br)C1
InChIInChI=1S/C12H15BrN2O2/c1-15-5-8(6-15)9-3-2-7(4-10(9)13)11(14)12(16)17/h2-4,8,11H,5-6,14H2,1H3,(H,16,17)
InChIKeyRCRAWDCLKIISCL-UHFFFAOYSA-N
XLogP1.56
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid
CID 117387283
(2S)-2-amino-2-(4-bromo-3-methylphenyl)acetic acid
CID 95731754
2-amino-2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]acetic acid
CID 117429830
2-amino-2-[3-chloro-4-(4-methylcyclohexyl)phenyl]acetic acid
CID 117452709
2-amino-2-[3-(1-methylpiperidin-4-yl)phenyl]acetic acid
CID 117374139
2-amino-2-[3-bromo-4-(fluoromethyl)phenyl]acetic acid
CID 84710656
(2R)-2-amino-2-(3-bromophenyl)acetic acid
CID 7033009
methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-2-hydroxyacetate
CID 117427299
2-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117499178
1-(3-bromo-4-cyclohexylphenyl)ethanamine
CID 117453319
1-(3-bromo-4-cyclopentylphenyl)ethanamine
CID 83844709
2-amino-2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]acetic acid
CID 117458481

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]acetic acid?
The IUPAC name of 2-amino-2-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]acetic acid (CID 117481892) is 2-amino-2-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]acetic acid.
What is the SMILES notation for 2-amino-2-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]acetic acid?
The canonical SMILES for 2-amino-2-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]acetic acid is CN1CC(c2ccc(C(N)C(=O)O)cc2Br)C1.
What is the InChIKey of 2-amino-2-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]acetic acid?
The InChIKey is RCRAWDCLKIISCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-15-5-8(6-15)9-3-2-7(4-10(9)13)11(14)12(16)17/h2-4,8,11H,5-6,14H2,1H3,(H,16,17).
What are the key properties of 2-amino-2-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]acetic acid?
2-amino-2-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]acetic acid has a molecular weight of 299.17 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]acetic acid is sourced from PubChem (CID 117481892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).