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

C13H18Br2ClNO2 — CID 171266422

IUPAC2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4,6-dibromophenol;hydrochloride
SMILESCl.N[C@@H](c1cc(Br)cc(Br)c1O)[C@H](O)C1CCCC1
InChIInChI=1S/C13H17Br2NO2.ClH/c14-8-5-9(13(18)10(15)6-8)11(16)12(17)7-3-1-2-4-7;/h5-7,11-12,17-18H,1-4,16H2;1H/t11-,12+;/m0./s1
InChIKeyDCEYOXQWJMEILY-ZVWHLABXSA-N
MW415.55 g/mol
LogP3.89
Rot. Bonds3

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

2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4,6-dibromophenol;hydrochloride (PubChem CID 171266422) has the molecular formula C13H18Br2ClNO2 and a molecular weight of 415.55 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4,6-dibromophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4,6-dibromophenol;hydrochloride
PubChem CID171266422
Molecular FormulaC13H18Br2ClNO2
Molecular Weight415.55 g/mol
Exact Mass412.94
IUPAC Name2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4,6-dibromophenol;hydrochloride
SMILESCl.N[C@@H](c1cc(Br)cc(Br)c1O)[C@H](O)C1CCCC1
InChIInChI=1S/C13H17Br2NO2.ClH/c14-8-5-9(13(18)10(15)6-8)11(16)12(17)7-3-1-2-4-7;/h5-7,11-12,17-18H,1-4,16H2;1H/t11-,12+;/m0./s1
InChIKeyDCEYOXQWJMEILY-ZVWHLABXSA-N
XLogP3.89
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.55
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-4,6-dibromophenol
CID 171266417
2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171264824
2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171264826
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromophenol;hydrochloride
CID 171267568
2-[(R)-amino(cyclobutyl)methyl]-4,6-dibromophenol
CID 131534565
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromo-4-nitrophenol
CID 171270646
2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromophenol;hydrochloride
CID 171217183
3-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-2,4,6-tribromophenol;hydrochloride
CID 171266181
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-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-dibromophenol
CID 130990105
(1S,2R)-2-amino-2-(4-bromo-2,6-difluorophenyl)-1-cyclopentylethanol;hydrochloride
CID 171262994

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4,6-dibromophenol;hydrochloride?
The IUPAC name of 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4,6-dibromophenol;hydrochloride (CID 171266422) is 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4,6-dibromophenol;hydrochloride.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4,6-dibromophenol;hydrochloride?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4,6-dibromophenol;hydrochloride is Cl.N[C@@H](c1cc(Br)cc(Br)c1O)[C@H](O)C1CCCC1.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4,6-dibromophenol;hydrochloride?
The InChIKey is DCEYOXQWJMEILY-ZVWHLABXSA-N. The full InChI is InChI=1S/C13H17Br2NO2.ClH/c14-8-5-9(13(18)10(15)6-8)11(16)12(17)7-3-1-2-4-7;/h5-7,11-12,17-18H,1-4,16H2;1H/t11-,12+;/m0./s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4,6-dibromophenol;hydrochloride?
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4,6-dibromophenol;hydrochloride has a molecular weight of 415.55 g/mol, XLogP of 3.89, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4,6-dibromophenol;hydrochloride is sourced from PubChem (CID 171266422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).