2-[2-[(2-amino-4-bromo-6-methylphenoxy)methyl]phenyl]acetic acid

C16H16BrNO3 — CID 115460531

IUPAC2-[2-[(2-amino-4-bromo-6-methylphenoxy)methyl]phenyl]acetic acid
SMILESCc1cc(Br)cc(N)c1OCc1ccccc1CC(=O)O
InChIInChI=1S/C16H16BrNO3/c1-10-6-13(17)8-14(18)16(10)21-9-12-5-3-2-4-11(12)7-15(19)20/h2-6,8H,7,9,18H2,1H3,(H,19,20)
InChIKeyHVZRFIIXLZDZJV-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.55
Rot. Bonds5

About 2-[2-[(2-amino-4-bromo-6-methylphenoxy)methyl]phenyl]acetic acid

2-[2-[(2-amino-4-bromo-6-methylphenoxy)methyl]phenyl]acetic acid (PubChem CID 115460531) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 2-[2-[(2-amino-4-bromo-6-methylphenoxy)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-amino-4-bromo-6-methylphenoxy)methyl]phenyl]acetic acid
PubChem CID115460531
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name2-[2-[(2-amino-4-bromo-6-methylphenoxy)methyl]phenyl]acetic acid
SMILESCc1cc(Br)cc(N)c1OCc1ccccc1CC(=O)O
InChIInChI=1S/C16H16BrNO3/c1-10-6-13(17)8-14(18)16(10)21-9-12-5-3-2-4-11(12)7-15(19)20/h2-6,8H,7,9,18H2,1H3,(H,19,20)
InChIKeyHVZRFIIXLZDZJV-UHFFFAOYSA-N
XLogP3.55
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(4-bromo-3,5-dimethylphenoxy)methyl]phenyl]acetic acid
CID 107722369
5-bromo-3-methyl-2-(3-phenoxypropoxy)aniline
CID 79842117
3-(2-amino-4-bromo-6-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79844343
5-bromo-2-[(2-chloro-5-fluorophenyl)methoxy]-3-methylaniline
CID 102615064
2-[2-[(3-bromo-5-fluorophenoxy)methyl]phenyl]acetic acid
CID 115460808
5-bromo-2-[(5-bromothiophen-2-yl)methoxy]-3-methylaniline
CID 79843438
methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate
CID 79844736
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-2-phenylacetohydrazide
CID 3341673
5-bromo-2-(methoxymethoxy)-3-methylaniline
CID 79844363
1-[3-amino-5-bromo-2-[(4-fluoro-2-methylphenyl)methoxy]phenyl]ethanone
CID 114345665
2-[(2-fluorophenyl)methoxy]-3,5-dimethylaniline
CID 62058212
2-[(4-bromo-2,6-dimethylphenoxy)methyl]benzonitrile
CID 22688264

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-amino-4-bromo-6-methylphenoxy)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(2-amino-4-bromo-6-methylphenoxy)methyl]phenyl]acetic acid (CID 115460531) is 2-[2-[(2-amino-4-bromo-6-methylphenoxy)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(2-amino-4-bromo-6-methylphenoxy)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(2-amino-4-bromo-6-methylphenoxy)methyl]phenyl]acetic acid is Cc1cc(Br)cc(N)c1OCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(2-amino-4-bromo-6-methylphenoxy)methyl]phenyl]acetic acid?
The InChIKey is HVZRFIIXLZDZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-10-6-13(17)8-14(18)16(10)21-9-12-5-3-2-4-11(12)7-15(19)20/h2-6,8H,7,9,18H2,1H3,(H,19,20).
What are the key properties of 2-[2-[(2-amino-4-bromo-6-methylphenoxy)methyl]phenyl]acetic acid?
2-[2-[(2-amino-4-bromo-6-methylphenoxy)methyl]phenyl]acetic acid has a molecular weight of 350.21 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-amino-4-bromo-6-methylphenoxy)methyl]phenyl]acetic acid is sourced from PubChem (CID 115460531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).