4-[(1S)-1-amino-2-methylbutyl]-2,3-dibromo-6-methoxyphenol

C12H17Br2NO2 — CID 171235148

IUPAC4-[(1S)-1-amino-2-methylbutyl]-2,3-dibromo-6-methoxyphenol
SMILESCCC(C)[C@H](N)c1cc(OC)c(O)c(Br)c1Br
InChIInChI=1S/C12H17Br2NO2/c1-4-6(2)11(15)7-5-8(17-3)12(16)10(14)9(7)13/h5-6,11,16H,4,15H2,1-3H3/t6?,11-/m0/s1
InChIKeyJFMMIIMVJZVLHG-NWFFHIACSA-N
MW367.08 g/mol
LogP3.97
Rot. Bonds4

About 4-[(1S)-1-amino-2-methylbutyl]-2,3-dibromo-6-methoxyphenol

4-[(1S)-1-amino-2-methylbutyl]-2,3-dibromo-6-methoxyphenol (PubChem CID 171235148) has the molecular formula C12H17Br2NO2 and a molecular weight of 367.08 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2-methylbutyl]-2,3-dibromo-6-methoxyphenol.

Molecular Properties

Compound Name4-[(1S)-1-amino-2-methylbutyl]-2,3-dibromo-6-methoxyphenol
PubChem CID171235148
Molecular FormulaC12H17Br2NO2
Molecular Weight367.08 g/mol
Exact Mass364.96
IUPAC Name4-[(1S)-1-amino-2-methylbutyl]-2,3-dibromo-6-methoxyphenol
SMILESCCC(C)[C@H](N)c1cc(OC)c(O)c(Br)c1Br
InChIInChI=1S/C12H17Br2NO2/c1-4-6(2)11(15)7-5-8(17-3)12(16)10(14)9(7)13/h5-6,11,16H,4,15H2,1-3H3/t6?,11-/m0/s1
InChIKeyJFMMIIMVJZVLHG-NWFFHIACSA-N
XLogP3.97
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.08
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1R,2S)-1-amino-2-hydroxypropyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171265810
4-[(1S)-1-amino-3-methylbutyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171235124
4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol
CID 171219341
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
4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol;hydrochloride
CID 171219342
4-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-2,3-dibromo-6-methoxyphenol
CID 171265815
(3R)-3-amino-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)propanenitrile
CID 131471017
4-[(1S)-1-aminobut-3-enyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171235118
4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,3-dibromo-6-methoxyphenol
CID 171235129
(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)-2-methylbutan-1-amine
CID 171214001

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2-methylbutyl]-2,3-dibromo-6-methoxyphenol?
The IUPAC name of 4-[(1S)-1-amino-2-methylbutyl]-2,3-dibromo-6-methoxyphenol (CID 171235148) is 4-[(1S)-1-amino-2-methylbutyl]-2,3-dibromo-6-methoxyphenol.
What is the SMILES notation for 4-[(1S)-1-amino-2-methylbutyl]-2,3-dibromo-6-methoxyphenol?
The canonical SMILES for 4-[(1S)-1-amino-2-methylbutyl]-2,3-dibromo-6-methoxyphenol is CCC(C)[C@H](N)c1cc(OC)c(O)c(Br)c1Br.
What is the InChIKey of 4-[(1S)-1-amino-2-methylbutyl]-2,3-dibromo-6-methoxyphenol?
The InChIKey is JFMMIIMVJZVLHG-NWFFHIACSA-N. The full InChI is InChI=1S/C12H17Br2NO2/c1-4-6(2)11(15)7-5-8(17-3)12(16)10(14)9(7)13/h5-6,11,16H,4,15H2,1-3H3/t6?,11-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-2-methylbutyl]-2,3-dibromo-6-methoxyphenol?
4-[(1S)-1-amino-2-methylbutyl]-2,3-dibromo-6-methoxyphenol has a molecular weight of 367.08 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2-methylbutyl]-2,3-dibromo-6-methoxyphenol is sourced from PubChem (CID 171235148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).