2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methyl-methylamino]propanoic acid

C15H22BrNO4 — CID 122036938

IUPAC2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methyl-methylamino]propanoic acid
SMILESCCOCCOc1ccc(Br)cc1CN(C)C(C)C(=O)O
InChIInChI=1S/C15H22BrNO4/c1-4-20-7-8-21-14-6-5-13(16)9-12(14)10-17(3)11(2)15(18)19/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,18,19)
InChIKeyHXDREKOQYLZSFM-UHFFFAOYSA-N
MW360.25 g/mol
LogP2.77
Rot. Bonds9

About 2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methyl-methylamino]propanoic acid

2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methyl-methylamino]propanoic acid (PubChem CID 122036938) has the molecular formula C15H22BrNO4 and a molecular weight of 360.25 g/mol. Its IUPAC name is 2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methyl-methylamino]propanoic acid
PubChem CID122036938
Molecular FormulaC15H22BrNO4
Molecular Weight360.25 g/mol
Exact Mass359.07
IUPAC Name2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methyl-methylamino]propanoic acid
SMILESCCOCCOc1ccc(Br)cc1CN(C)C(C)C(=O)O
InChIInChI=1S/C15H22BrNO4/c1-4-20-7-8-21-14-6-5-13(16)9-12(14)10-17(3)11(2)15(18)19/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,18,19)
InChIKeyHXDREKOQYLZSFM-UHFFFAOYSA-N
XLogP2.77
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
(2S)-2-[(2-ethoxyphenyl)methyl-methylamino]propanoic acid
CID 92930759
2-[(2-butoxyphenyl)methyl-methylamino]propanoic acid
CID 122036759
2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid
CID 122036688
2-[(5-ethyl-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 117041938
2-[[2-(2-ethoxyethoxy)benzoyl]-methylamino]propanoic acid
CID 119358857
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 62637971
2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]propanoic acid
CID 136529288
2-[(7-bromo-2-oxochromen-4-yl)methyl-methylamino]propanoic acid
CID 62638707
2-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
CID 170879238
3-[[5-bromo-2-(2-ethoxyethoxy)phenyl]carbamoylamino]propanoic acid
CID 122089119
(2S)-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(2-methylpropyl)propanamide
CID 52519987

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methyl-methylamino]propanoic acid?
The IUPAC name of 2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methyl-methylamino]propanoic acid (CID 122036938) is 2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methyl-methylamino]propanoic acid is CCOCCOc1ccc(Br)cc1CN(C)C(C)C(=O)O.
What is the InChIKey of 2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methyl-methylamino]propanoic acid?
The InChIKey is HXDREKOQYLZSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO4/c1-4-20-7-8-21-14-6-5-13(16)9-12(14)10-17(3)11(2)15(18)19/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,18,19).
What are the key properties of 2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methyl-methylamino]propanoic acid?
2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methyl-methylamino]propanoic acid has a molecular weight of 360.25 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 122036938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).