2-[4-[(3-bromo-4-methylanilino)methyl]phenyl]acetic acid

C16H16BrNO2 — CID 103251368

IUPAC2-[4-[(3-bromo-4-methylanilino)methyl]phenyl]acetic acid
SMILESCc1ccc(NCc2ccc(CC(=O)O)cc2)cc1Br
InChIInChI=1S/C16H16BrNO2/c1-11-2-7-14(9-15(11)17)18-10-13-5-3-12(4-6-13)8-16(19)20/h2-7,9,18H,8,10H2,1H3,(H,19,20)
InChIKeyQGPHUBUYELNYAE-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.00
Rot. Bonds5

About 2-[4-[(3-bromo-4-methylanilino)methyl]phenyl]acetic acid

2-[4-[(3-bromo-4-methylanilino)methyl]phenyl]acetic acid (PubChem CID 103251368) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 2-[4-[(3-bromo-4-methylanilino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-bromo-4-methylanilino)methyl]phenyl]acetic acid
PubChem CID103251368
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name2-[4-[(3-bromo-4-methylanilino)methyl]phenyl]acetic acid
SMILESCc1ccc(NCc2ccc(CC(=O)O)cc2)cc1Br
InChIInChI=1S/C16H16BrNO2/c1-11-2-7-14(9-15(11)17)18-10-13-5-3-12(4-6-13)8-16(19)20/h2-7,9,18H,8,10H2,1H3,(H,19,20)
InChIKeyQGPHUBUYELNYAE-UHFFFAOYSA-N
XLogP4.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-methyl-N-[(4-methylphenyl)methyl]aniline
CID 39395065
4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103251369
2-[4-[(3-bromo-4-methylanilino)methyl]phenoxy]acetamide
CID 63333006
N-[4-[(3-bromo-4-methylphenyl)methylamino]-2-methylphenyl]acetamide
CID 115876095
3-[(3-bromo-4-methylanilino)methyl]furan-2-carboxylic acid
CID 103251357
3-[(3-bromo-4-methylanilino)methyl]benzamide
CID 55201932
3-bromo-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 63463129
N-[(3-bromo-4-methylphenyl)methyl]-3-iodo-4-methylaniline
CID 105401249
4-[(3-bromo-4-methylanilino)methyl]-2-methoxyphenol
CID 63333437
2-[4-[(2,6-dimethylanilino)methyl]phenyl]acetic acid
CID 103247796
2-bromo-6-[(3-bromo-4-methylanilino)methyl]phenol
CID 63333631
4-[(3,4-dimethylanilino)methyl]-N-methylbenzamide
CID 60961314

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromo-4-methylanilino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3-bromo-4-methylanilino)methyl]phenyl]acetic acid (CID 103251368) is 2-[4-[(3-bromo-4-methylanilino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3-bromo-4-methylanilino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3-bromo-4-methylanilino)methyl]phenyl]acetic acid is Cc1ccc(NCc2ccc(CC(=O)O)cc2)cc1Br.
What is the InChIKey of 2-[4-[(3-bromo-4-methylanilino)methyl]phenyl]acetic acid?
The InChIKey is QGPHUBUYELNYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-11-2-7-14(9-15(11)17)18-10-13-5-3-12(4-6-13)8-16(19)20/h2-7,9,18H,8,10H2,1H3,(H,19,20).
What are the key properties of 2-[4-[(3-bromo-4-methylanilino)methyl]phenyl]acetic acid?
2-[4-[(3-bromo-4-methylanilino)methyl]phenyl]acetic acid has a molecular weight of 334.21 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromo-4-methylanilino)methyl]phenyl]acetic acid is sourced from PubChem (CID 103251368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).