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

C13H19BrClNO2 — CID 171267568

IUPAC2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromophenol;hydrochloride
SMILESCl.N[C@@H](c1cccc(Br)c1O)[C@H](O)C1CCCC1
InChIInChI=1S/C13H18BrNO2.ClH/c14-10-7-3-6-9(13(10)17)11(15)12(16)8-4-1-2-5-8;/h3,6-8,11-12,16-17H,1-2,4-5,15H2;1H/t11-,12+;/m0./s1
InChIKeyXDFTXUOAQVYICY-ZVWHLABXSA-N
MW336.66 g/mol
LogP3.13
Rot. Bonds3

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

2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromophenol;hydrochloride (PubChem CID 171267568) has the molecular formula C13H19BrClNO2 and a molecular weight of 336.66 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromophenol;hydrochloride
PubChem CID171267568
Molecular FormulaC13H19BrClNO2
Molecular Weight336.66 g/mol
Exact Mass335.03
IUPAC Name2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromophenol;hydrochloride
SMILESCl.N[C@@H](c1cccc(Br)c1O)[C@H](O)C1CCCC1
InChIInChI=1S/C13H18BrNO2.ClH/c14-10-7-3-6-9(13(10)17)11(15)12(16)8-4-1-2-5-8;/h3,6-8,11-12,16-17H,1-2,4-5,15H2;1H/t11-,12+;/m0./s1
InChIKeyXDFTXUOAQVYICY-ZVWHLABXSA-N
XLogP3.13
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.66
LogP ≤ 53.13
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-cyclohexyl-2-hydroxyethyl]-6-chlorophenol;hydrochloride
CID 171268087
2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-6-methylphenol;hydrochloride
CID 171264654
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4,6-dibromophenol;hydrochloride
CID 171266422
2-[(1S,2R)-1-amino-2-cyclobutyl-2-hydroxyethyl]-6-chlorophenol
CID 171268082
2-[(1R,2S)-1-amino-2-cyclobutyl-2-hydroxyethyl]-6-fluorophenol
CID 171260974
(1R,2S)-2-amino-2-(2-bromo-3-fluorophenyl)-1-cyclohexylethanol
CID 171268000
(1S,2R)-2-amino-1-cyclopentyl-2-(2,3-dimethylphenyl)ethanol;hydrochloride
CID 171261814
2-[(1S)-1-amino-2,2-difluoroethyl]-6-bromophenol
CID 131151173
2-[(1S,2R)-1-amino-2-cyclopropyl-2-hydroxyethyl]-6-methylphenol
CID 171270321
(1S,2R)-2-amino-2-(2-bromo-4-methylphenyl)-1-cyclohexylethanol;hydrochloride
CID 171261695
2-bromo-6-[(1R)-1-cyclopropylethyl]phenol
CID 118899018
2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-6-bromophenol
CID 171261889

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromophenol;hydrochloride?
The IUPAC name of 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromophenol;hydrochloride (CID 171267568) is 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromophenol;hydrochloride.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromophenol;hydrochloride?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromophenol;hydrochloride is Cl.N[C@@H](c1cccc(Br)c1O)[C@H](O)C1CCCC1.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromophenol;hydrochloride?
The InChIKey is XDFTXUOAQVYICY-ZVWHLABXSA-N. The full InChI is InChI=1S/C13H18BrNO2.ClH/c14-10-7-3-6-9(13(10)17)11(15)12(16)8-4-1-2-5-8;/h3,6-8,11-12,16-17H,1-2,4-5,15H2;1H/t11-,12+;/m0./s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromophenol;hydrochloride?
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromophenol;hydrochloride has a molecular weight of 336.66 g/mol, XLogP of 3.13, 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]-6-bromophenol;hydrochloride is sourced from PubChem (CID 171267568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).