2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanoic acid

C15H22BrNO4 — CID 115961768

IUPAC2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanoic acid
SMILESCCC(Oc1c(C)cc(Br)cc1CNCCOC)C(=O)O
InChIInChI=1S/C15H22BrNO4/c1-4-13(15(18)19)21-14-10(2)7-12(16)8-11(14)9-17-5-6-20-3/h7-8,13,17H,4-6,9H2,1-3H3,(H,18,19)
InChIKeyGKWXFDWNQGGAQX-UHFFFAOYSA-N
MW360.25 g/mol
LogP2.74
Rot. Bonds9

About 2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanoic acid

2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanoic acid (PubChem CID 115961768) has the molecular formula C15H22BrNO4 and a molecular weight of 360.25 g/mol. Its IUPAC name is 2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanoic acid
PubChem CID115961768
Molecular FormulaC15H22BrNO4
Molecular Weight360.25 g/mol
Exact Mass359.07
IUPAC Name2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanoic acid
SMILESCCC(Oc1c(C)cc(Br)cc1CNCCOC)C(=O)O
InChIInChI=1S/C15H22BrNO4/c1-4-13(15(18)19)21-14-10(2)7-12(16)8-11(14)9-17-5-6-20-3/h7-8,13,17H,4-6,9H2,1-3H3,(H,18,19)
InChIKeyGKWXFDWNQGGAQX-UHFFFAOYSA-N
XLogP2.74
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanamide
CID 115961741
N-[(5-bromo-3-methyl-2-pentan-3-yloxyphenyl)methyl]-2-methoxyethanamine
CID 115961744
2-[4-bromo-2-[(tert-butylamino)methyl]-6-methylphenoxy]butanoic acid
CID 115961702
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]-N-ethylacetamide
CID 115961792
N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 115961748
N-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 112620536
N-[[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]-2-methoxyethanamine
CID 115961747
2-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 115961506
2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]pentanoic acid
CID 83034882
N-[[5-bromo-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]methyl]-2-methoxyethanamine
CID 106437113
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol
CID 115961778
N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 104805545

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanoic acid?
The IUPAC name of 2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanoic acid (CID 115961768) is 2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanoic acid.
What is the SMILES notation for 2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanoic acid?
The canonical SMILES for 2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanoic acid is CCC(Oc1c(C)cc(Br)cc1CNCCOC)C(=O)O.
What is the InChIKey of 2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanoic acid?
The InChIKey is GKWXFDWNQGGAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO4/c1-4-13(15(18)19)21-14-10(2)7-12(16)8-11(14)9-17-5-6-20-3/h7-8,13,17H,4-6,9H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanoic acid?
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanoic acid has a molecular weight of 360.25 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]butanoic acid is sourced from PubChem (CID 115961768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).