4-[(1S)-1-aminobut-3-enyl]-2,3-dibromo-6-methoxyphenol;hydrochloride

C11H14Br2ClNO2 — CID 171235118

IUPAC4-[(1S)-1-aminobut-3-enyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
SMILESC=CC[C@H](N)c1cc(OC)c(O)c(Br)c1Br.Cl
InChIInChI=1S/C11H13Br2NO2.ClH/c1-3-4-7(14)6-5-8(16-2)11(15)10(13)9(6)12;/h3,5,7,15H,1,4,14H2,2H3;1H/t7-;/m0./s1
InChIKeyJRLOEOBHRUVBIV-FJXQXJEOSA-N
MW387.50 g/mol
LogP3.92
Rot. Bonds4

About 4-[(1S)-1-aminobut-3-enyl]-2,3-dibromo-6-methoxyphenol;hydrochloride

4-[(1S)-1-aminobut-3-enyl]-2,3-dibromo-6-methoxyphenol;hydrochloride (PubChem CID 171235118) has the molecular formula C11H14Br2ClNO2 and a molecular weight of 387.50 g/mol. Its IUPAC name is 4-[(1S)-1-aminobut-3-enyl]-2,3-dibromo-6-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-aminobut-3-enyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
PubChem CID171235118
Molecular FormulaC11H14Br2ClNO2
Molecular Weight387.50 g/mol
Exact Mass384.91
IUPAC Name4-[(1S)-1-aminobut-3-enyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
SMILESC=CC[C@H](N)c1cc(OC)c(O)c(Br)c1Br.Cl
InChIInChI=1S/C11H13Br2NO2.ClH/c1-3-4-7(14)6-5-8(16-2)11(15)10(13)9(6)12;/h3,5,7,15H,1,4,14H2,2H3;1H/t7-;/m0./s1
InChIKeyJRLOEOBHRUVBIV-FJXQXJEOSA-N
XLogP3.92
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol
CID 171212873
4-[(1S)-1-amino-3-methylbutyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171235124
4-[(1R)-1-amino-3,3-difluoropropyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171313994
4-(1-amino-3-hydroxypropyl)-2,3-dibromo-6-methoxyphenol
CID 170874488
4-[(1S)-1-amino-3-fluoropropyl]-2,3-dibromo-6-methoxyphenol
CID 171235131
2-[(1S)-1-aminobut-3-enyl]-4-fluoro-6-methoxyphenol;hydrochloride
CID 171256017
(3R)-3-amino-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)propanenitrile
CID 131471017
4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,3-dibromo-6-methoxyphenol
CID 171235129
(1R)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171201592
(1S)-1-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 171221129
4-[(1R,2S)-1-amino-2-hydroxypropyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171265810
4-[(1S)-1-amino-2-methylbutyl]-2,3-dibromo-6-methoxyphenol
CID 171235148

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminobut-3-enyl]-2,3-dibromo-6-methoxyphenol;hydrochloride?
The IUPAC name of 4-[(1S)-1-aminobut-3-enyl]-2,3-dibromo-6-methoxyphenol;hydrochloride (CID 171235118) is 4-[(1S)-1-aminobut-3-enyl]-2,3-dibromo-6-methoxyphenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-aminobut-3-enyl]-2,3-dibromo-6-methoxyphenol;hydrochloride?
The canonical SMILES for 4-[(1S)-1-aminobut-3-enyl]-2,3-dibromo-6-methoxyphenol;hydrochloride is C=CC[C@H](N)c1cc(OC)c(O)c(Br)c1Br.Cl.
What is the InChIKey of 4-[(1S)-1-aminobut-3-enyl]-2,3-dibromo-6-methoxyphenol;hydrochloride?
The InChIKey is JRLOEOBHRUVBIV-FJXQXJEOSA-N. The full InChI is InChI=1S/C11H13Br2NO2.ClH/c1-3-4-7(14)6-5-8(16-2)11(15)10(13)9(6)12;/h3,5,7,15H,1,4,14H2,2H3;1H/t7-;/m0./s1.
What are the key properties of 4-[(1S)-1-aminobut-3-enyl]-2,3-dibromo-6-methoxyphenol;hydrochloride?
4-[(1S)-1-aminobut-3-enyl]-2,3-dibromo-6-methoxyphenol;hydrochloride has a molecular weight of 387.50 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminobut-3-enyl]-2,3-dibromo-6-methoxyphenol;hydrochloride is sourced from PubChem (CID 171235118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).