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

C13H17Br3ClNO2 — CID 171266181

IUPAC3-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride
SMILESCl.N[C@H](c1c(Br)cc(Br)c(O)c1Br)[C@@H](O)C1CCCC1
InChIInChI=1S/C13H16Br3NO2.ClH/c14-7-5-8(15)13(19)10(16)9(7)11(17)12(18)6-3-1-2-4-6;/h5-6,11-12,18-19H,1-4,17H2;1H/t11-,12+;/m1./s1
InChIKeyDANNBQBDUVIRKC-LYCTWNKOSA-N
MW494.45 g/mol
LogP4.65
Rot. Bonds3

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

3-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride (PubChem CID 171266181) has the molecular formula C13H17Br3ClNO2 and a molecular weight of 494.45 g/mol. Its IUPAC name is 3-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride.

Molecular Properties

Compound Name3-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride
PubChem CID171266181
Molecular FormulaC13H17Br3ClNO2
Molecular Weight494.45 g/mol
Exact Mass490.85
IUPAC Name3-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride
SMILESCl.N[C@H](c1c(Br)cc(Br)c(O)c1Br)[C@@H](O)C1CCCC1
InChIInChI=1S/C13H16Br3NO2.ClH/c14-7-5-8(15)13(19)10(16)9(7)11(17)12(18)6-3-1-2-4-6;/h5-6,11-12,18-19H,1-4,17H2;1H/t11-,12+;/m1./s1
InChIKeyDANNBQBDUVIRKC-LYCTWNKOSA-N
XLogP4.65
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride
CID 171271845
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-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-3,5-dimethylphenol
CID 171266603
2,4,6-tribromo-3-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
CID 171236025
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromo-4-nitrophenol
CID 171270646
2-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4,6-dibromophenol
CID 171266417

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride?
The IUPAC name of 3-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride (CID 171266181) is 3-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride.
What is the SMILES notation for 3-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride?
The canonical SMILES for 3-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride is Cl.N[C@H](c1c(Br)cc(Br)c(O)c1Br)[C@@H](O)C1CCCC1.
What is the InChIKey of 3-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride?
The InChIKey is DANNBQBDUVIRKC-LYCTWNKOSA-N. The full InChI is InChI=1S/C13H16Br3NO2.ClH/c14-7-5-8(15)13(19)10(16)9(7)11(17)12(18)6-3-1-2-4-6;/h5-6,11-12,18-19H,1-4,17H2;1H/t11-,12+;/m1./s1.
What are the key properties of 3-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride?
3-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride has a molecular weight of 494.45 g/mol, XLogP of 4.65, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride is sourced from PubChem (CID 171266181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).