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

C16H13BrN2O2 — CID 107275599

IUPAC2-[2-[(3-bromo-4-cyanoanilino)methyl]phenyl]acetic acid
SMILESN#Cc1ccc(NCc2ccccc2CC(=O)O)cc1Br
InChIInChI=1S/C16H13BrN2O2/c17-15-8-14(6-5-12(15)9-18)19-10-13-4-2-1-3-11(13)7-16(20)21/h1-6,8,19H,7,10H2,(H,20,21)
InChIKeyVHKCOFOEWJHHQK-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.56
Rot. Bonds5

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

2-[2-[(3-bromo-4-cyanoanilino)methyl]phenyl]acetic acid (PubChem CID 107275599) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 2-[2-[(3-bromo-4-cyanoanilino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-bromo-4-cyanoanilino)methyl]phenyl]acetic acid
PubChem CID107275599
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name2-[2-[(3-bromo-4-cyanoanilino)methyl]phenyl]acetic acid
SMILESN#Cc1ccc(NCc2ccccc2CC(=O)O)cc1Br
InChIInChI=1S/C16H13BrN2O2/c17-15-8-14(6-5-12(15)9-18)19-10-13-4-2-1-3-11(13)7-16(20)21/h1-6,8,19H,7,10H2,(H,20,21)
InChIKeyVHKCOFOEWJHHQK-UHFFFAOYSA-N
XLogP3.56
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[(2-fluorophenyl)methylamino]benzonitrile
CID 107275835
2-[2-[(2-cyanoanilino)methyl]phenyl]acetic acid
CID 81317628
4-[(3-amino-2-methylphenyl)methylamino]-2-bromobenzonitrile
CID 107281172
2-bromo-4-[(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 107280291
2-[2-[(3-methylanilino)methyl]phenyl]acetic acid
CID 115461361
2-[2-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetic acid
CID 81312382
2-[2-[(4-bromo-3,5-dimethylanilino)methyl]phenyl]acetic acid
CID 107573710
2-bromo-4-[(4-nitrophenyl)methylamino]benzonitrile
CID 107280296
6-(3-bromo-4-cyanoanilino)-4-ethylhexanoic acid
CID 107275490
4-(3-bromo-4-cyanoanilino)benzoic acid
CID 107275336
2-[2-[(3-fluoroanilino)methyl]phenyl]acetic acid
CID 115461455
2-[2-[(4-fluoro-3-methylanilino)methyl]phenyl]acetic acid
CID 115461942

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromo-4-cyanoanilino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(3-bromo-4-cyanoanilino)methyl]phenyl]acetic acid (CID 107275599) is 2-[2-[(3-bromo-4-cyanoanilino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(3-bromo-4-cyanoanilino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(3-bromo-4-cyanoanilino)methyl]phenyl]acetic acid is N#Cc1ccc(NCc2ccccc2CC(=O)O)cc1Br.
What is the InChIKey of 2-[2-[(3-bromo-4-cyanoanilino)methyl]phenyl]acetic acid?
The InChIKey is VHKCOFOEWJHHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c17-15-8-14(6-5-12(15)9-18)19-10-13-4-2-1-3-11(13)7-16(20)21/h1-6,8,19H,7,10H2,(H,20,21).
What are the key properties of 2-[2-[(3-bromo-4-cyanoanilino)methyl]phenyl]acetic acid?
2-[2-[(3-bromo-4-cyanoanilino)methyl]phenyl]acetic acid has a molecular weight of 345.20 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromo-4-cyanoanilino)methyl]phenyl]acetic acid is sourced from PubChem (CID 107275599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).