(1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclopentylethanol;hydrochloride

C13H18BrClN2O3 — CID 171268496

IUPAC(1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclopentylethanol;hydrochloride
SMILESCl.N[C@@H](c1ccc(Br)c([N+](=O)[O-])c1)[C@H](O)C1CCCC1
InChIInChI=1S/C13H17BrN2O3.ClH/c14-10-6-5-9(7-11(10)16(18)19)12(15)13(17)8-3-1-2-4-8;/h5-8,12-13,17H,1-4,15H2;1H/t12-,13+;/m0./s1
InChIKeyBJEJWMXVINKASJ-JHEYCYPBSA-N
MW365.66 g/mol
LogP3.33
Rot. Bonds4

About (1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclopentylethanol;hydrochloride

(1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclopentylethanol;hydrochloride (PubChem CID 171268496) has the molecular formula C13H18BrClN2O3 and a molecular weight of 365.66 g/mol. Its IUPAC name is (1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclopentylethanol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclopentylethanol;hydrochloride
PubChem CID171268496
Molecular FormulaC13H18BrClN2O3
Molecular Weight365.66 g/mol
Exact Mass364.02
IUPAC Name(1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclopentylethanol;hydrochloride
SMILESCl.N[C@@H](c1ccc(Br)c([N+](=O)[O-])c1)[C@H](O)C1CCCC1
InChIInChI=1S/C13H17BrN2O3.ClH/c14-10-6-5-9(7-11(10)16(18)19)12(15)13(17)8-3-1-2-4-8;/h5-8,12-13,17H,1-4,15H2;1H/t12-,13+;/m0./s1
InChIKeyBJEJWMXVINKASJ-JHEYCYPBSA-N
XLogP3.33
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.66
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclobutylethanol;hydrochloride
CID 171268494
(S)-(4-bromo-3-nitrophenyl)-cyclopentylmethanamine
CID 171225820
(R)-(4-bromo-3-nitrophenyl)-cyclopropylmethanamine;hydrochloride
CID 171206245
(1S,2R)-2-amino-2-(4-bromo-3-fluorophenyl)-1-cyclohexylethanol;hydrochloride
CID 171261536
(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171268512
(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol
CID 171268511
3-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-nitrophenol;hydrochloride
CID 171262906
(1R,2S)-2-amino-2-(3-bromo-4-chlorophenyl)-1-cyclohexylethanol
CID 171267801
1-(4-bromo-3-nitrophenyl)ethanol
CID 25170823
(1R,2S)-2-amino-1-cyclopentyl-2-(4-fluoro-2-nitrophenyl)ethanol
CID 171268414
(1R)-1-(4-bromo-3-nitrophenyl)propane-1,3-diamine;hydrochloride
CID 171206218
(1R,2S)-2-amino-1-cyclohexyl-2-(4-fluoro-2-nitrophenyl)ethanol
CID 171268416

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclopentylethanol;hydrochloride?
The IUPAC name of (1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclopentylethanol;hydrochloride (CID 171268496) is (1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclopentylethanol;hydrochloride.
What is the SMILES notation for (1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclopentylethanol;hydrochloride?
The canonical SMILES for (1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclopentylethanol;hydrochloride is Cl.N[C@@H](c1ccc(Br)c([N+](=O)[O-])c1)[C@H](O)C1CCCC1.
What is the InChIKey of (1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclopentylethanol;hydrochloride?
The InChIKey is BJEJWMXVINKASJ-JHEYCYPBSA-N. The full InChI is InChI=1S/C13H17BrN2O3.ClH/c14-10-6-5-9(7-11(10)16(18)19)12(15)13(17)8-3-1-2-4-8;/h5-8,12-13,17H,1-4,15H2;1H/t12-,13+;/m0./s1.
What are the key properties of (1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclopentylethanol;hydrochloride?
(1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclopentylethanol;hydrochloride has a molecular weight of 365.66 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclopentylethanol;hydrochloride is sourced from PubChem (CID 171268496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).