2-[4-[(4-bromoanilino)methyl]phenyl]propanoic acid

C16H16BrNO2 — CID 103234443

IUPAC2-[4-[(4-bromoanilino)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H16BrNO2/c1-11(16(19)20)13-4-2-12(3-5-13)10-18-15-8-6-14(17)7-9-15/h2-9,11,18H,10H2,1H3,(H,19,20)
InChIKeySBJNELGIOIUEIR-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.25
Rot. Bonds5

About 2-[4-[(4-bromoanilino)methyl]phenyl]propanoic acid

2-[4-[(4-bromoanilino)methyl]phenyl]propanoic acid (PubChem CID 103234443) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 2-[4-[(4-bromoanilino)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(4-bromoanilino)methyl]phenyl]propanoic acid
PubChem CID103234443
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name2-[4-[(4-bromoanilino)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H16BrNO2/c1-11(16(19)20)13-4-2-12(3-5-13)10-18-15-8-6-14(17)7-9-15/h2-9,11,18H,10H2,1H3,(H,19,20)
InChIKeySBJNELGIOIUEIR-UHFFFAOYSA-N
XLogP4.25
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 ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(4-methylanilino)methyl]phenyl]propanoic acid
CID 103234862
2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234963
2-[4-[(4-fluoroanilino)methyl]phenyl]propanoic acid
CID 103234523
2-[4-[(4-methylsulfanylanilino)methyl]phenyl]propanoic acid
CID 103232548
2-[4-[(3,5-dimethylanilino)methyl]phenyl]propanoic acid
CID 103235711
N-[4-[(4-bromophenyl)methylamino]phenyl]-2-methylpropanamide
CID 43230530
2-[4-[(2-bromoanilino)methyl]phenyl]propanoic acid
CID 103234406
2-[4-[(4-bromophenyl)methoxymethyl]phenyl]propanoic acid
CID 105345020
2-[4-[(3-fluoro-4-methylanilino)methyl]phenyl]propanoic acid
CID 103235860
2-[4-[(2-bromo-3-chloroanilino)methyl]phenyl]propanoic acid
CID 103480482
3-[4-(benzylamino)phenyl]-2-methylpropanoic acid
CID 54156603
2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid
CID 103238223

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromoanilino)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(4-bromoanilino)methyl]phenyl]propanoic acid (CID 103234443) is 2-[4-[(4-bromoanilino)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(4-bromoanilino)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(4-bromoanilino)methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CNc2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[4-[(4-bromoanilino)methyl]phenyl]propanoic acid?
The InChIKey is SBJNELGIOIUEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-11(16(19)20)13-4-2-12(3-5-13)10-18-15-8-6-14(17)7-9-15/h2-9,11,18H,10H2,1H3,(H,19,20).
What are the key properties of 2-[4-[(4-bromoanilino)methyl]phenyl]propanoic acid?
2-[4-[(4-bromoanilino)methyl]phenyl]propanoic acid has a molecular weight of 334.21 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromoanilino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 103234443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).