2-[4-[(2-bromo-3-chloroanilino)methyl]phenyl]propanoic acid

C16H15BrClNO2 — CID 103480482

IUPAC2-[4-[(2-bromo-3-chloroanilino)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNc2cccc(Cl)c2Br)cc1
InChIInChI=1S/C16H15BrClNO2/c1-10(16(20)21)12-7-5-11(6-8-12)9-19-14-4-2-3-13(18)15(14)17/h2-8,10,19H,9H2,1H3,(H,20,21)
InChIKeyLDTJVLQDFXTSAJ-UHFFFAOYSA-N
MW368.66 g/mol
LogP4.90
Rot. Bonds5

About 2-[4-[(2-bromo-3-chloroanilino)methyl]phenyl]propanoic acid

2-[4-[(2-bromo-3-chloroanilino)methyl]phenyl]propanoic acid (PubChem CID 103480482) has the molecular formula C16H15BrClNO2 and a molecular weight of 368.66 g/mol. Its IUPAC name is 2-[4-[(2-bromo-3-chloroanilino)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(2-bromo-3-chloroanilino)methyl]phenyl]propanoic acid
PubChem CID103480482
Molecular FormulaC16H15BrClNO2
Molecular Weight368.66 g/mol
Exact Mass367.00
IUPAC Name2-[4-[(2-bromo-3-chloroanilino)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNc2cccc(Cl)c2Br)cc1
InChIInChI=1S/C16H15BrClNO2/c1-10(16(20)21)12-7-5-11(6-8-12)9-19-14-4-2-3-13(18)15(14)17/h2-8,10,19H,9H2,1H3,(H,20,21)
InChIKeyLDTJVLQDFXTSAJ-UHFFFAOYSA-N
XLogP4.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.66
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(2-bromoanilino)methyl]phenyl]propanoic acid
CID 103234406
4-[(2-bromo-3-chloroanilino)methyl]benzoic acid
CID 103478689
2-bromo-3-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]aniline
CID 103478270
N-benzyl-2-bromo-3-chloroaniline
CID 103477865
2-[4-[(4-bromoanilino)methyl]phenyl]propanoic acid
CID 103234443
2-bromo-3-chloro-N-[(4-nitrophenyl)methyl]aniline
CID 103478097
2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234963
2-[4-[(3,5-dimethylanilino)methyl]phenyl]propanoic acid
CID 103235711
2-[(4-bromophenyl)methylamino]-6-chlorobenzoic acid
CID 62711304
3-(2-bromo-3-chloroanilino)-2,2-dimethylpropanoic acid
CID 103479091
2-[4-[(4-methylanilino)methyl]phenyl]propanoic acid
CID 103234862
3-chloro-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
CID 104834390

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromo-3-chloroanilino)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(2-bromo-3-chloroanilino)methyl]phenyl]propanoic acid (CID 103480482) is 2-[4-[(2-bromo-3-chloroanilino)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(2-bromo-3-chloroanilino)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(2-bromo-3-chloroanilino)methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CNc2cccc(Cl)c2Br)cc1.
What is the InChIKey of 2-[4-[(2-bromo-3-chloroanilino)methyl]phenyl]propanoic acid?
The InChIKey is LDTJVLQDFXTSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO2/c1-10(16(20)21)12-7-5-11(6-8-12)9-19-14-4-2-3-13(18)15(14)17/h2-8,10,19H,9H2,1H3,(H,20,21).
What are the key properties of 2-[4-[(2-bromo-3-chloroanilino)methyl]phenyl]propanoic acid?
2-[4-[(2-bromo-3-chloroanilino)methyl]phenyl]propanoic acid has a molecular weight of 368.66 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromo-3-chloroanilino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 103480482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).