3-[(2-bromo-4,6-dimethoxyphenyl)methylamino]propanoic acid

C12H16BrNO4 — CID 120913155

IUPAC3-[(2-bromo-4,6-dimethoxyphenyl)methylamino]propanoic acid
SMILESCOc1cc(Br)c(CNCCC(=O)O)c(OC)c1
InChIInChI=1S/C12H16BrNO4/c1-17-8-5-10(13)9(11(6-8)18-2)7-14-4-3-12(15)16/h5-6,14H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyNOYSRHAPMFEHCJ-UHFFFAOYSA-N
MW318.17 g/mol
LogP2.03
Rot. Bonds7

About 3-[(2-bromo-4,6-dimethoxyphenyl)methylamino]propanoic acid

3-[(2-bromo-4,6-dimethoxyphenyl)methylamino]propanoic acid (PubChem CID 120913155) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is 3-[(2-bromo-4,6-dimethoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-4,6-dimethoxyphenyl)methylamino]propanoic acid
PubChem CID120913155
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Name3-[(2-bromo-4,6-dimethoxyphenyl)methylamino]propanoic acid
SMILESCOc1cc(Br)c(CNCCC(=O)O)c(OC)c1
InChIInChI=1S/C12H16BrNO4/c1-17-8-5-10(13)9(11(6-8)18-2)7-14-4-3-12(15)16/h5-6,14H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyNOYSRHAPMFEHCJ-UHFFFAOYSA-N
XLogP2.03
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.03
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

methyl 3-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 43344264
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid
CID 43139962
2-[[(2-bromo-4,6-dimethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073262
3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 43112090
3-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methylamino]propanoic acid
CID 98033447
3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propanoic acid
CID 43774814
N-[(2-bromo-4,6-dimethoxyphenyl)methyl]-1-(2,5-dimethoxyphenyl)methanamine
CID 71850610
N-[(2-bromo-4,6-dimethoxyphenyl)methyl]propan-2-amine
CID 115735467
2-[(2,4,6-trimethoxyphenyl)methylamino]ethanesulfonamide
CID 43551672
N-methyl-N'-[(2,4,6-trimethoxyphenyl)methyl]ethane-1,2-diamine
CID 115195875
3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid
CID 98784083
2-(2-bromo-4,6-dimethoxyphenyl)-N-methylethanamine
CID 117437716

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4,6-dimethoxyphenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(2-bromo-4,6-dimethoxyphenyl)methylamino]propanoic acid (CID 120913155) is 3-[(2-bromo-4,6-dimethoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-bromo-4,6-dimethoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(2-bromo-4,6-dimethoxyphenyl)methylamino]propanoic acid is COc1cc(Br)c(CNCCC(=O)O)c(OC)c1.
What is the InChIKey of 3-[(2-bromo-4,6-dimethoxyphenyl)methylamino]propanoic acid?
The InChIKey is NOYSRHAPMFEHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-17-8-5-10(13)9(11(6-8)18-2)7-14-4-3-12(15)16/h5-6,14H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 3-[(2-bromo-4,6-dimethoxyphenyl)methylamino]propanoic acid?
3-[(2-bromo-4,6-dimethoxyphenyl)methylamino]propanoic acid has a molecular weight of 318.17 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4,6-dimethoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 120913155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).