2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]propanoic acid

C17H17BrClNO3 — CID 66527672

IUPAC2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]propanoic acid
SMILESCC(NCc1cc(Br)ccc1OCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C17H17BrClNO3/c1-11(17(21)22)20-9-13-8-14(18)6-7-16(13)23-10-12-4-2-3-5-15(12)19/h2-8,11,20H,9-10H2,1H3,(H,21,22)
InChIKeyJFFPZOBNRAYZKD-UHFFFAOYSA-N
MW398.68 g/mol
LogP4.24
Rot. Bonds7

About 2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]propanoic acid

2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]propanoic acid (PubChem CID 66527672) has the molecular formula C17H17BrClNO3 and a molecular weight of 398.68 g/mol. Its IUPAC name is 2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]propanoic acid
PubChem CID66527672
Molecular FormulaC17H17BrClNO3
Molecular Weight398.68 g/mol
Exact Mass397.01
IUPAC Name2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]propanoic acid
SMILESCC(NCc1cc(Br)ccc1OCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C17H17BrClNO3/c1-11(17(21)22)20-9-13-8-14(18)6-7-16(13)23-10-12-4-2-3-5-15(12)19/h2-8,11,20H,9-10H2,1H3,(H,21,22)
InChIKeyJFFPZOBNRAYZKD-UHFFFAOYSA-N
XLogP4.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.68
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]propanoic acid with MolForge

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Related Compounds

N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-2-amine;hydrochloride
CID 17155854
2-[[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528187
(2S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 40726356
2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66527653
2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527664
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-chloroaniline
CID 126184009
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 4715547
(1S)-N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 40761543
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332470
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4716815
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]cyclohexanamine;hydrochloride
CID 17296024
(2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid
CID 102222171

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]propanoic acid?
The IUPAC name of 2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]propanoic acid (CID 66527672) is 2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]propanoic acid?
The canonical SMILES for 2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]propanoic acid is CC(NCc1cc(Br)ccc1OCc1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]propanoic acid?
The InChIKey is JFFPZOBNRAYZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO3/c1-11(17(21)22)20-9-13-8-14(18)6-7-16(13)23-10-12-4-2-3-5-15(12)19/h2-8,11,20H,9-10H2,1H3,(H,21,22).
What are the key properties of 2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]propanoic acid?
2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]propanoic acid has a molecular weight of 398.68 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 66527672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).