3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid

C11H14BrNO4 — CID 43139962

IUPAC3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid
SMILESCOc1cc(CNCCC(=O)O)cc(Br)c1O
InChIInChI=1S/C11H14BrNO4/c1-17-9-5-7(4-8(12)11(9)16)6-13-3-2-10(14)15/h4-5,13,16H,2-3,6H2,1H3,(H,14,15)
InChIKeyGWRAXXIZBCJWBH-UHFFFAOYSA-N
MW304.14 g/mol
LogP1.73
Rot. Bonds6

About 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid

3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid (PubChem CID 43139962) has the molecular formula C11H14BrNO4 and a molecular weight of 304.14 g/mol. Its IUPAC name is 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid
PubChem CID43139962
Molecular FormulaC11H14BrNO4
Molecular Weight304.14 g/mol
Exact Mass303.01
IUPAC Name3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid
SMILESCOc1cc(CNCCC(=O)O)cc(Br)c1O
InChIInChI=1S/C11H14BrNO4/c1-17-9-5-7(4-8(12)11(9)16)6-13-3-2-10(14)15/h4-5,13,16H,2-3,6H2,1H3,(H,14,15)
InChIKeyGWRAXXIZBCJWBH-UHFFFAOYSA-N
XLogP1.73
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propanoic acid
CID 43774814
2-bromo-6-methoxy-4-[(pent-3-ynylamino)methyl]phenol
CID 116642924
2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid
CID 519805
2-bromo-6-methoxy-4-[[4-(2-methoxyethoxy)butylamino]methyl]phenol
CID 115671182
3-[(2-bromo-4,6-dimethoxyphenyl)methylamino]propanoic acid
CID 120913155
2-bromo-6-methoxy-4-[(5-methylhexylamino)methyl]phenol
CID 115324827
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 43400031
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-ethylethanesulfonamide
CID 103720596
3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoic acid
CID 43774802
2-bromo-6-methoxy-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenol
CID 115671303
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-tert-butylamino]propanoic acid
CID 65058326
2-bromo-6-methoxy-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]phenol
CID 60733268

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid (CID 43139962) is 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid is COc1cc(CNCCC(=O)O)cc(Br)c1O.
What is the InChIKey of 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid?
The InChIKey is GWRAXXIZBCJWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4/c1-17-9-5-7(4-8(12)11(9)16)6-13-3-2-10(14)15/h4-5,13,16H,2-3,6H2,1H3,(H,14,15).
What are the key properties of 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid?
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid has a molecular weight of 304.14 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 43139962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).