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

C12H16BrClN2O3 — CID 171268494

IUPAC(1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclobutylethanol;hydrochloride
SMILESCl.N[C@@H](c1ccc(Br)c([N+](=O)[O-])c1)[C@H](O)C1CCC1
InChIInChI=1S/C12H15BrN2O3.ClH/c13-9-5-4-8(6-10(9)15(17)18)11(14)12(16)7-2-1-3-7;/h4-7,11-12,16H,1-3,14H2;1H/t11-,12+;/m0./s1
InChIKeyXGZIMTDVTSZHJF-ZVWHLABXSA-N
MW351.63 g/mol
LogP2.94
Rot. Bonds4

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

(1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclobutylethanol;hydrochloride (PubChem CID 171268494) has the molecular formula C12H16BrClN2O3 and a molecular weight of 351.63 g/mol. Its IUPAC name is (1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclobutylethanol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclobutylethanol;hydrochloride
PubChem CID171268494
Molecular FormulaC12H16BrClN2O3
Molecular Weight351.63 g/mol
Exact Mass350.00
IUPAC Name(1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclobutylethanol;hydrochloride
SMILESCl.N[C@@H](c1ccc(Br)c([N+](=O)[O-])c1)[C@H](O)C1CCC1
InChIInChI=1S/C12H15BrN2O3.ClH/c13-9-5-4-8(6-10(9)15(17)18)11(14)12(16)7-2-1-3-7;/h4-7,11-12,16H,1-3,14H2;1H/t11-,12+;/m0./s1
InChIKeyXGZIMTDVTSZHJF-ZVWHLABXSA-N
XLogP2.94
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.63
LogP ≤ 52.94
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-cyclopentylethanol;hydrochloride
CID 171268496
(S)-(4-bromo-3-nitrophenyl)-cyclopentylmethanamine
CID 171225820
(R)-(4-bromo-3-nitrophenyl)-cyclopropylmethanamine;hydrochloride
CID 171206245
(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171268512
(1S,2R)-2-amino-2-(4-bromo-3-fluorophenyl)-1-cyclohexylethanol;hydrochloride
CID 171261536
(1S,2R)-2-amino-2-(5-chloro-2-nitrophenyl)-1-cyclobutylethanol;hydrochloride
CID 171262875
(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol
CID 171268511
1-(4-bromo-3-nitrophenyl)ethanol
CID 25170823
(1R)-1-(4-bromo-3-nitrophenyl)propane-1,3-diamine;hydrochloride
CID 171206218
3-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-nitrophenol;hydrochloride
CID 171262906
(1R,2S)-2-amino-1-cyclobutyl-2-(3,4-dimethylphenyl)ethanol;hydrochloride
CID 171266933
(1S,2R)-2-amino-1-cyclobutyl-2-(3,4-dimethylphenyl)ethanol;hydrochloride
CID 171261250

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclobutylethanol;hydrochloride?
The IUPAC name of (1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclobutylethanol;hydrochloride (CID 171268494) is (1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclobutylethanol;hydrochloride.
What is the SMILES notation for (1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclobutylethanol;hydrochloride?
The canonical SMILES for (1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclobutylethanol;hydrochloride is Cl.N[C@@H](c1ccc(Br)c([N+](=O)[O-])c1)[C@H](O)C1CCC1.
What is the InChIKey of (1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclobutylethanol;hydrochloride?
The InChIKey is XGZIMTDVTSZHJF-ZVWHLABXSA-N. The full InChI is InChI=1S/C12H15BrN2O3.ClH/c13-9-5-4-8(6-10(9)15(17)18)11(14)12(16)7-2-1-3-7;/h4-7,11-12,16H,1-3,14H2;1H/t11-,12+;/m0./s1.
What are the key properties of (1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclobutylethanol;hydrochloride?
(1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclobutylethanol;hydrochloride has a molecular weight of 351.63 g/mol, XLogP of 2.94, 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-cyclobutylethanol;hydrochloride is sourced from PubChem (CID 171268494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).