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

C12H18Br2ClNO2 — CID 171235124

IUPAC4-[(1S)-1-amino-3-methylbutyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
SMILESCOc1cc([C@@H](N)CC(C)C)c(Br)c(Br)c1O.Cl
InChIInChI=1S/C12H17Br2NO2.ClH/c1-6(2)4-8(15)7-5-9(17-3)12(16)11(14)10(7)13;/h5-6,8,16H,4,15H2,1-3H3;1H/t8-;/m0./s1
InChIKeyOYXWUWYMQAOJLV-QRPNPIFTSA-N
MW403.54 g/mol
LogP4.39
Rot. Bonds4

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

4-[(1S)-1-amino-3-methylbutyl]-2,3-dibromo-6-methoxyphenol;hydrochloride (PubChem CID 171235124) has the molecular formula C12H18Br2ClNO2 and a molecular weight of 403.54 g/mol. Its IUPAC name is 4-[(1S)-1-amino-3-methylbutyl]-2,3-dibromo-6-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-amino-3-methylbutyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
PubChem CID171235124
Molecular FormulaC12H18Br2ClNO2
Molecular Weight403.54 g/mol
Exact Mass400.94
IUPAC Name4-[(1S)-1-amino-3-methylbutyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
SMILESCOc1cc([C@@H](N)CC(C)C)c(Br)c(Br)c1O.Cl
InChIInChI=1S/C12H17Br2NO2.ClH/c1-6(2)4-8(15)7-5-9(17-3)12(16)11(14)10(7)13;/h5-6,8,16H,4,15H2,1-3H3;1H/t8-;/m0./s1
InChIKeyOYXWUWYMQAOJLV-QRPNPIFTSA-N
XLogP4.39
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-aminobut-3-enyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171235118
4-[(1R,2S)-1-amino-2-hydroxypropyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171265810
(3R)-3-amino-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)propanenitrile
CID 131471017
4-[(1S)-1-amino-2-methylbutyl]-2,3-dibromo-6-methoxyphenol
CID 171235148
4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,3-dibromo-6-methoxyphenol
CID 171235129
(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171214707
(1R)-1-(5-bromo-2-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171201596
(1R)-1-(4-bromo-2-methoxyphenyl)-3-methylbutan-1-amine
CID 171204790
4-[(R)-amino(cyclohexyl)methyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171215506

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-3-methylbutyl]-2,3-dibromo-6-methoxyphenol;hydrochloride?
The IUPAC name of 4-[(1S)-1-amino-3-methylbutyl]-2,3-dibromo-6-methoxyphenol;hydrochloride (CID 171235124) is 4-[(1S)-1-amino-3-methylbutyl]-2,3-dibromo-6-methoxyphenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-amino-3-methylbutyl]-2,3-dibromo-6-methoxyphenol;hydrochloride?
The canonical SMILES for 4-[(1S)-1-amino-3-methylbutyl]-2,3-dibromo-6-methoxyphenol;hydrochloride is COc1cc([C@@H](N)CC(C)C)c(Br)c(Br)c1O.Cl.
What is the InChIKey of 4-[(1S)-1-amino-3-methylbutyl]-2,3-dibromo-6-methoxyphenol;hydrochloride?
The InChIKey is OYXWUWYMQAOJLV-QRPNPIFTSA-N. The full InChI is InChI=1S/C12H17Br2NO2.ClH/c1-6(2)4-8(15)7-5-9(17-3)12(16)11(14)10(7)13;/h5-6,8,16H,4,15H2,1-3H3;1H/t8-;/m0./s1.
What are the key properties of 4-[(1S)-1-amino-3-methylbutyl]-2,3-dibromo-6-methoxyphenol;hydrochloride?
4-[(1S)-1-amino-3-methylbutyl]-2,3-dibromo-6-methoxyphenol;hydrochloride has a molecular weight of 403.54 g/mol, XLogP of 4.39, 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-3-methylbutyl]-2,3-dibromo-6-methoxyphenol;hydrochloride is sourced from PubChem (CID 171235124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).