2-[(2-bromo-5-methoxyphenyl)methylamino]-3-phenylpropanoic acid

C17H18BrNO3 — CID 102563008

IUPAC2-[(2-bromo-5-methoxyphenyl)methylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(Br)c(CNC(Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C17H18BrNO3/c1-22-14-7-8-15(18)13(10-14)11-19-16(17(20)21)9-12-5-3-2-4-6-12/h2-8,10,16,19H,9,11H2,1H3,(H,20,21)
InChIKeyKVOTXHBLPYUZGW-UHFFFAOYSA-N
MW364.24 g/mol
LogP3.24
Rot. Bonds7

About 2-[(2-bromo-5-methoxyphenyl)methylamino]-3-phenylpropanoic acid

2-[(2-bromo-5-methoxyphenyl)methylamino]-3-phenylpropanoic acid (PubChem CID 102563008) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is 2-[(2-bromo-5-methoxyphenyl)methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-methoxyphenyl)methylamino]-3-phenylpropanoic acid
PubChem CID102563008
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Name2-[(2-bromo-5-methoxyphenyl)methylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(Br)c(CNC(Cc2ccccc2)C(=O)O)c1
InChIInChI=1S/C17H18BrNO3/c1-22-14-7-8-15(18)13(10-14)11-19-16(17(20)21)9-12-5-3-2-4-6-12/h2-8,10,16,19H,9,11H2,1H3,(H,20,21)
InChIKeyKVOTXHBLPYUZGW-UHFFFAOYSA-N
XLogP3.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromo-5-methoxyphenyl)methylamino]-3-phenylpropan-1-ol
CID 65323842
(2R)-2-[1-(2-bromo-4-methoxyphenyl)ethylamino]-3-phenylpropanoic acid
CID 122037769
1-(2-bromo-5-methoxyphenyl)-3-phenylpropan-2-ol
CID 65327415
6-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylheptanoic acid
CID 65322752
methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate
CID 65323693
(2R)-2-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-phenylpropanoic acid
CID 99796445
2-[(2-bromo-5-methoxyphenyl)methylamino]-N,4-dimethylpentanamide
CID 103827953
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 10690881
2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid
CID 82364659
(2R)-3-phenyl-2-[(4-propan-2-yloxyphenyl)methylamino]propanoic acid
CID 120511546
4-(2-bromo-5-methoxyphenyl)-2-methylbutanoic acid
CID 81008924

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-methoxyphenyl)methylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2-bromo-5-methoxyphenyl)methylamino]-3-phenylpropanoic acid (CID 102563008) is 2-[(2-bromo-5-methoxyphenyl)methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2-bromo-5-methoxyphenyl)methylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2-bromo-5-methoxyphenyl)methylamino]-3-phenylpropanoic acid is COc1ccc(Br)c(CNC(Cc2ccccc2)C(=O)O)c1.
What is the InChIKey of 2-[(2-bromo-5-methoxyphenyl)methylamino]-3-phenylpropanoic acid?
The InChIKey is KVOTXHBLPYUZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3/c1-22-14-7-8-15(18)13(10-14)11-19-16(17(20)21)9-12-5-3-2-4-6-12/h2-8,10,16,19H,9,11H2,1H3,(H,20,21).
What are the key properties of 2-[(2-bromo-5-methoxyphenyl)methylamino]-3-phenylpropanoic acid?
2-[(2-bromo-5-methoxyphenyl)methylamino]-3-phenylpropanoic acid has a molecular weight of 364.24 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-methoxyphenyl)methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 102563008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).