2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]propanoic acid

C12H16BrNO3 — CID 136529288

IUPAC2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]propanoic acid
SMILESCCN(Cc1cc(Br)ccc1O)C(C)C(=O)O
InChIInChI=1S/C12H16BrNO3/c1-3-14(8(2)12(16)17)7-9-6-10(13)4-5-11(9)15/h4-6,8,15H,3,7H2,1-2H3,(H,16,17)
InChIKeySOXZUBGIGZLBPY-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.45
Rot. Bonds5

About 2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]propanoic acid

2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]propanoic acid (PubChem CID 136529288) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]propanoic acid
PubChem CID136529288
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]propanoic acid
SMILESCCN(Cc1cc(Br)ccc1O)C(C)C(=O)O
InChIInChI=1S/C12H16BrNO3/c1-3-14(8(2)12(16)17)7-9-6-10(13)4-5-11(9)15/h4-6,8,15H,3,7H2,1-2H3,(H,16,17)
InChIKeySOXZUBGIGZLBPY-UHFFFAOYSA-N
XLogP2.45
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(5-bromo-2-fluorophenyl)methyl-prop-2-enylamino]propanoic acid
CID 119135107
(2S)-2-[(5-bromo-2-hydroxyphenyl)methylamino]propanoic acid
CID 102222171
3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid
CID 113471092
2-[(4-bromo-2-methylsulfanylphenyl)methyl-methylamino]propanoic acid
CID 122036688
3-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]butanoic acid
CID 65060942
2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methyl-methylamino]propanoic acid
CID 122036938
4-bromo-2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol
CID 82981508
3-[(5-bromo-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103887345
2-[(5-bromo-2-hydroxyphenyl)methyl-tert-butylamino]acetic acid
CID 107740168
3-[(5-bromo-2-chlorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 114077318
3-[(5-bromo-2-hydroxybenzoyl)-ethylamino]-2-methylpropanoic acid
CID 107729348
3-[ethyl-[(2-hydroxyphenyl)methyl]amino]butanoic acid
CID 65060655

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]propanoic acid?
The IUPAC name of 2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]propanoic acid (CID 136529288) is 2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]propanoic acid.
What is the SMILES notation for 2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]propanoic acid?
The canonical SMILES for 2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]propanoic acid is CCN(Cc1cc(Br)ccc1O)C(C)C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]propanoic acid?
The InChIKey is SOXZUBGIGZLBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-3-14(8(2)12(16)17)7-9-6-10(13)4-5-11(9)15/h4-6,8,15H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]propanoic acid?
2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]propanoic acid has a molecular weight of 302.17 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]propanoic acid is sourced from PubChem (CID 136529288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).