2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid

C12H16BrNO3 — CID 54959622

IUPAC2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid
SMILESCCC(NC(C)C(=O)O)c1cc(Br)ccc1O
InChIInChI=1S/C12H16BrNO3/c1-3-10(14-7(2)12(16)17)9-6-8(13)4-5-11(9)15/h4-7,10,14-15H,3H2,1-2H3,(H,16,17)
InChIKeyGTCFPRHJNBOINM-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.67
Rot. Bonds5

About 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid

2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid (PubChem CID 54959622) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid.

Molecular Properties

Compound Name2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid
PubChem CID54959622
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid
SMILESCCC(NC(C)C(=O)O)c1cc(Br)ccc1O
InChIInChI=1S/C12H16BrNO3/c1-3-10(14-7(2)12(16)17)9-6-8(13)4-5-11(9)15/h4-7,10,14-15H,3H2,1-2H3,(H,16,17)
InChIKeyGTCFPRHJNBOINM-UHFFFAOYSA-N
XLogP2.67
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[1-(4-methylpentan-2-ylamino)propyl]phenol
CID 43371909
4-bromo-2-[1-(4-hydroxypentan-2-ylamino)propyl]phenol
CID 113376022
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
methyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]-4-methylpentanoate
CID 43689066
4-bromo-2-[1-[[(1S)-1-cyclopentylethyl]amino]propyl]phenol
CID 81386831
4-bromo-2-[1-[1-(2-methylphenyl)ethylamino]propyl]phenol
CID 43203242
4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid
CID 43321641
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethanesulfonamide
CID 43551860
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea
CID 83109543
4-bromo-2-[1-(pyrrol-1-ylamino)propyl]phenol
CID 79090589
2-[1-(4-hydroxyphenyl)propylamino]propanoic acid
CID 61499813
(2S)-2-(1-phenylpropylamino)propanoic acid
CID 90916236

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid?
The IUPAC name of 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid (CID 54959622) is 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid.
What is the SMILES notation for 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid?
The canonical SMILES for 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid is CCC(NC(C)C(=O)O)c1cc(Br)ccc1O.
What is the InChIKey of 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid?
The InChIKey is GTCFPRHJNBOINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-3-10(14-7(2)12(16)17)9-6-8(13)4-5-11(9)15/h4-7,10,14-15H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid?
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid has a molecular weight of 302.17 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid is sourced from PubChem (CID 54959622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).