3-[(1R)-1-aminoprop-2-enyl]-2,4,6-tribromophenol;hydrochloride

C9H9Br3ClNO — CID 171216400

IUPAC3-[(1R)-1-aminoprop-2-enyl]-2,4,6-tribromophenol;hydrochloride
SMILESC=C[C@@H](N)c1c(Br)cc(Br)c(O)c1Br.Cl
InChIInChI=1S/C9H8Br3NO.ClH/c1-2-6(13)7-4(10)3-5(11)9(14)8(7)12;/h2-3,6,14H,1,13H2;1H/t6-;/m1./s1
InChIKeyIBLRQWZASCTGHB-FYZOBXCZSA-N
MW422.34 g/mol
LogP4.29
Rot. Bonds2

About 3-[(1R)-1-aminoprop-2-enyl]-2,4,6-tribromophenol;hydrochloride

3-[(1R)-1-aminoprop-2-enyl]-2,4,6-tribromophenol;hydrochloride (PubChem CID 171216400) has the molecular formula C9H9Br3ClNO and a molecular weight of 422.34 g/mol. Its IUPAC name is 3-[(1R)-1-aminoprop-2-enyl]-2,4,6-tribromophenol;hydrochloride.

Molecular Properties

Compound Name3-[(1R)-1-aminoprop-2-enyl]-2,4,6-tribromophenol;hydrochloride
PubChem CID171216400
Molecular FormulaC9H9Br3ClNO
Molecular Weight422.34 g/mol
Exact Mass418.79
IUPAC Name3-[(1R)-1-aminoprop-2-enyl]-2,4,6-tribromophenol;hydrochloride
SMILESC=C[C@@H](N)c1c(Br)cc(Br)c(O)c1Br.Cl
InChIInChI=1S/C9H8Br3NO.ClH/c1-2-6(13)7-4(10)3-5(11)9(14)8(7)12;/h2-3,6,14H,1,13H2;1H/t6-;/m1./s1
InChIKeyIBLRQWZASCTGHB-FYZOBXCZSA-N
XLogP4.29
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R)-1-amino-2,2-difluoroethyl]-2,4,6-tribromophenol;hydrochloride
CID 171245096
2,4,6-tribromo-3-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
CID 171236025
(2R)-2-amino-2-(2,4,6-tribromo-3-hydroxyphenyl)acetonitrile
CID 130943688
3-[(1R,2S)-1-amino-2-hydroxypropyl]-2,4,6-tribromophenol
CID 131435618
2,4,6-tribromo-3-[(1S)-1,4-diaminobutyl]phenol
CID 171236028
3-[(1S)-1-aminobutyl]-2,4,6-tribromophenol
CID 131342741
3-[(1R)-1-amino-3,3-difluoropropyl]-2,4,6-tribromophenol
CID 131325612
3-[(1R)-1-amino-3-methylbutyl]-2,4,6-tribromophenol
CID 131530626
3-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride
CID 171266181
2,4,6-tribromo-3-[(1R)-1,5-diaminopentyl]phenol
CID 171216396
3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride
CID 171271845
3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2,4,6-tribromophenol
CID 171251836

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-aminoprop-2-enyl]-2,4,6-tribromophenol;hydrochloride?
The IUPAC name of 3-[(1R)-1-aminoprop-2-enyl]-2,4,6-tribromophenol;hydrochloride (CID 171216400) is 3-[(1R)-1-aminoprop-2-enyl]-2,4,6-tribromophenol;hydrochloride.
What is the SMILES notation for 3-[(1R)-1-aminoprop-2-enyl]-2,4,6-tribromophenol;hydrochloride?
The canonical SMILES for 3-[(1R)-1-aminoprop-2-enyl]-2,4,6-tribromophenol;hydrochloride is C=C[C@@H](N)c1c(Br)cc(Br)c(O)c1Br.Cl.
What is the InChIKey of 3-[(1R)-1-aminoprop-2-enyl]-2,4,6-tribromophenol;hydrochloride?
The InChIKey is IBLRQWZASCTGHB-FYZOBXCZSA-N. The full InChI is InChI=1S/C9H8Br3NO.ClH/c1-2-6(13)7-4(10)3-5(11)9(14)8(7)12;/h2-3,6,14H,1,13H2;1H/t6-;/m1./s1.
What are the key properties of 3-[(1R)-1-aminoprop-2-enyl]-2,4,6-tribromophenol;hydrochloride?
3-[(1R)-1-aminoprop-2-enyl]-2,4,6-tribromophenol;hydrochloride has a molecular weight of 422.34 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-aminoprop-2-enyl]-2,4,6-tribromophenol;hydrochloride is sourced from PubChem (CID 171216400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).