2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid

C16H16BrNO3 — CID 82861170

IUPAC2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid
SMILESCOc1cc(Br)cc(NCc2ccccc2CC(=O)O)c1
InChIInChI=1S/C16H16BrNO3/c1-21-15-8-13(17)7-14(9-15)18-10-12-5-3-2-4-11(12)6-16(19)20/h2-5,7-9,18H,6,10H2,1H3,(H,19,20)
InChIKeySYBUYEMXNXEBRP-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.70
Rot. Bonds6

About 2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid

2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid (PubChem CID 82861170) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid
PubChem CID82861170
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid
SMILESCOc1cc(Br)cc(NCc2ccccc2CC(=O)O)c1
InChIInChI=1S/C16H16BrNO3/c1-21-15-8-13(17)7-14(9-15)18-10-12-5-3-2-4-11(12)6-16(19)20/h2-5,7-9,18H,6,10H2,1H3,(H,19,20)
InChIKeySYBUYEMXNXEBRP-UHFFFAOYSA-N
XLogP3.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-[(3-bromo-5-methylanilino)methyl]phenyl]acetate
CID 107583241
2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]acetic acid
CID 107573710
3-bromo-N-[(2-chloro-3-fluorophenyl)methyl]-5-methoxyaniline
CID 112652219
3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline
CID 82857286
methyl 2-(3-bromo-5-methoxyanilino)acetate
CID 82867874
3-bromo-N-(1H-indol-7-ylmethyl)-5-methoxyaniline
CID 103876462
3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methoxyaniline
CID 107349380
N-(3-bromo-5-methoxyphenyl)benzamide
CID 82860164
3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline
CID 82868424
2-[2-[(3-fluoro-5-methylanilino)methyl]phenyl]acetic acid
CID 115462142
3-bromo-N-[(2-chloro-4-methylphenyl)methyl]-5-methoxyaniline
CID 106863048
2-[2-[(3-methylanilino)methyl]phenyl]acetic acid
CID 115461361

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid (CID 82861170) is 2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid is COc1cc(Br)cc(NCc2ccccc2CC(=O)O)c1.
What is the InChIKey of 2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid?
The InChIKey is SYBUYEMXNXEBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-21-15-8-13(17)7-14(9-15)18-10-12-5-3-2-4-11(12)6-16(19)20/h2-5,7-9,18H,6,10H2,1H3,(H,19,20).
What are the key properties of 2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid?
2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid has a molecular weight of 350.21 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid is sourced from PubChem (CID 82861170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).