3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride

C14H19Br3ClNO2 — CID 171271845

IUPAC3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride
SMILESCl.N[C@@H](c1c(Br)cc(Br)c(O)c1Br)[C@H](O)C1CCCCC1
InChIInChI=1S/C14H18Br3NO2.ClH/c15-8-6-9(16)14(20)11(17)10(8)12(18)13(19)7-4-2-1-3-5-7;/h6-7,12-13,19-20H,1-5,18H2;1H/t12-,13+;/m0./s1
InChIKeyXASCTYZBFBFQJV-JHEYCYPBSA-N
MW508.48 g/mol
LogP5.04
Rot. Bonds3

About 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride

3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride (PubChem CID 171271845) has the molecular formula C14H19Br3ClNO2 and a molecular weight of 508.48 g/mol. Its IUPAC name is 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride.

Molecular Properties

Compound Name3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride
PubChem CID171271845
Molecular FormulaC14H19Br3ClNO2
Molecular Weight508.48 g/mol
Exact Mass504.87
IUPAC Name3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride
SMILESCl.N[C@@H](c1c(Br)cc(Br)c(O)c1Br)[C@H](O)C1CCCCC1
InChIInChI=1S/C14H18Br3NO2.ClH/c15-8-6-9(16)14(20)11(17)10(8)12(18)13(19)7-4-2-1-3-5-7;/h6-7,12-13,19-20H,1-5,18H2;1H/t12-,13+;/m0./s1
InChIKeyXASCTYZBFBFQJV-JHEYCYPBSA-N
XLogP5.04
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.48
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride with MolForge

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Related Compounds

3-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride
CID 171266181
3-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-2,4,6-tribromophenol
CID 171266180
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4,6-dibromophenol;hydrochloride
CID 171266422
3-[(1R)-1-amino-2,2-difluoroethyl]-2,4,6-tribromophenol;hydrochloride
CID 171245096
3-[(1R,2S)-1-amino-2-hydroxypropyl]-2,4,6-tribromophenol
CID 131435618
(1S,2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)-1-cyclopentylethanol;hydrochloride
CID 171262994
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromophenol;hydrochloride
CID 171267568
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,3,5-triol
CID 171272047
4-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,6-dimethylphenol;hydrochloride
CID 171262445
4-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,6-ditert-butylphenol;hydrochloride
CID 171160610
(1S,2R)-2-amino-1-cyclohexyl-2-(3,5-dichlorophenyl)ethanol;hydrochloride
CID 171160226
4-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-3,5-dimethylphenol
CID 171266603

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride?
The IUPAC name of 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride (CID 171271845) is 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride.
What is the SMILES notation for 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride?
The canonical SMILES for 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride is Cl.N[C@@H](c1c(Br)cc(Br)c(O)c1Br)[C@H](O)C1CCCCC1.
What is the InChIKey of 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride?
The InChIKey is XASCTYZBFBFQJV-JHEYCYPBSA-N. The full InChI is InChI=1S/C14H18Br3NO2.ClH/c15-8-6-9(16)14(20)11(17)10(8)12(18)13(19)7-4-2-1-3-5-7;/h6-7,12-13,19-20H,1-5,18H2;1H/t12-,13+;/m0./s1.
What are the key properties of 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride?
3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride has a molecular weight of 508.48 g/mol, XLogP of 5.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride is sourced from PubChem (CID 171271845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).