3-[(1S)-1-aminobutyl]-2,4,6-tribromophenol

C10H12Br3NO — CID 131342741

IUPAC3-[(1S)-1-aminobutyl]-2,4,6-tribromophenol
SMILESCCC[C@H](N)c1c(Br)cc(Br)c(O)c1Br
InChIInChI=1S/C10H12Br3NO/c1-2-3-7(14)8-5(11)4-6(12)10(15)9(8)13/h4,7,15H,2-3,14H2,1H3/t7-/m0/s1
InChIKeyARIVEVBRWFFLBK-ZETCQYMHSA-N
MW401.92 g/mol
LogP4.48
Rot. Bonds3

About 3-[(1S)-1-aminobutyl]-2,4,6-tribromophenol

3-[(1S)-1-aminobutyl]-2,4,6-tribromophenol (PubChem CID 131342741) has the molecular formula C10H12Br3NO and a molecular weight of 401.92 g/mol. Its IUPAC name is 3-[(1S)-1-aminobutyl]-2,4,6-tribromophenol.

Molecular Properties

Compound Name3-[(1S)-1-aminobutyl]-2,4,6-tribromophenol
PubChem CID131342741
Molecular FormulaC10H12Br3NO
Molecular Weight401.92 g/mol
Exact Mass398.85
IUPAC Name3-[(1S)-1-aminobutyl]-2,4,6-tribromophenol
SMILESCCC[C@H](N)c1c(Br)cc(Br)c(O)c1Br
InChIInChI=1S/C10H12Br3NO/c1-2-3-7(14)8-5(11)4-6(12)10(15)9(8)13/h4,7,15H,2-3,14H2,1H3/t7-/m0/s1
InChIKeyARIVEVBRWFFLBK-ZETCQYMHSA-N
XLogP4.48
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,4,6-tribromo-3-[(1S)-1,4-diaminobutyl]phenol
CID 171236028
2,4,6-tribromo-3-[(1R)-1,5-diaminopentyl]phenol
CID 171216396
3-[(1R)-1-amino-3-methylbutyl]-2,4,6-tribromophenol
CID 131530626
2,4,6-tribromo-3-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
CID 171236025
3-[(1R)-1-amino-3,3-difluoropropyl]-2,4,6-tribromophenol
CID 131325612
2-[(1S)-1-aminobutyl]-6-bromo-3,4-difluorophenol;hydrochloride
CID 171254514
2-[(1S)-1-aminobutyl]-3,6-dibromophenol;hydrochloride
CID 171253320
methyl (3S)-3-amino-3-(2,4,6-tribromo-3-hydroxyphenyl)propanoate;hydrochloride
CID 171245090
3-[(1R,2S)-1-amino-2-hydroxypropyl]-2,4,6-tribromophenol
CID 131435618
2-[(1R)-1-aminobutyl]-3-bromo-6-fluorophenol
CID 130647359
6-amino-2-[(1S)-1-aminobutyl]-3-bromophenol;hydrochloride
CID 171253086
(2R)-2-amino-2-(2,4,6-tribromo-3-hydroxyphenyl)acetonitrile
CID 130943688

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminobutyl]-2,4,6-tribromophenol?
The IUPAC name of 3-[(1S)-1-aminobutyl]-2,4,6-tribromophenol (CID 131342741) is 3-[(1S)-1-aminobutyl]-2,4,6-tribromophenol.
What is the SMILES notation for 3-[(1S)-1-aminobutyl]-2,4,6-tribromophenol?
The canonical SMILES for 3-[(1S)-1-aminobutyl]-2,4,6-tribromophenol is CCC[C@H](N)c1c(Br)cc(Br)c(O)c1Br.
What is the InChIKey of 3-[(1S)-1-aminobutyl]-2,4,6-tribromophenol?
The InChIKey is ARIVEVBRWFFLBK-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12Br3NO/c1-2-3-7(14)8-5(11)4-6(12)10(15)9(8)13/h4,7,15H,2-3,14H2,1H3/t7-/m0/s1.
What are the key properties of 3-[(1S)-1-aminobutyl]-2,4,6-tribromophenol?
3-[(1S)-1-aminobutyl]-2,4,6-tribromophenol has a molecular weight of 401.92 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminobutyl]-2,4,6-tribromophenol is sourced from PubChem (CID 131342741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).