(1S,2R)-2-amino-2-(5-chloro-2-nitrophenyl)-1-cyclobutylethanol;hydrochloride

C12H16Cl2N2O3 — CID 171262875

IUPAC(1S,2R)-2-amino-2-(5-chloro-2-nitrophenyl)-1-cyclobutylethanol;hydrochloride
SMILESCl.N[C@H](c1cc(Cl)ccc1[N+](=O)[O-])[C@@H](O)C1CCC1
InChIInChI=1S/C12H15ClN2O3.ClH/c13-8-4-5-10(15(17)18)9(6-8)11(14)12(16)7-2-1-3-7;/h4-7,11-12,16H,1-3,14H2;1H/t11-,12+;/m1./s1
InChIKeyVUGKASLKNLCNLM-LYCTWNKOSA-N
MW307.18 g/mol
LogP2.83
Rot. Bonds4

About (1S,2R)-2-amino-2-(5-chloro-2-nitrophenyl)-1-cyclobutylethanol;hydrochloride

(1S,2R)-2-amino-2-(5-chloro-2-nitrophenyl)-1-cyclobutylethanol;hydrochloride (PubChem CID 171262875) has the molecular formula C12H16Cl2N2O3 and a molecular weight of 307.18 g/mol. Its IUPAC name is (1S,2R)-2-amino-2-(5-chloro-2-nitrophenyl)-1-cyclobutylethanol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-2-amino-2-(5-chloro-2-nitrophenyl)-1-cyclobutylethanol;hydrochloride
PubChem CID171262875
Molecular FormulaC12H16Cl2N2O3
Molecular Weight307.18 g/mol
Exact Mass306.05
IUPAC Name(1S,2R)-2-amino-2-(5-chloro-2-nitrophenyl)-1-cyclobutylethanol;hydrochloride
SMILESCl.N[C@H](c1cc(Cl)ccc1[N+](=O)[O-])[C@@H](O)C1CCC1
InChIInChI=1S/C12H15ClN2O3.ClH/c13-8-4-5-10(15(17)18)9(6-8)11(14)12(16)7-2-1-3-7;/h4-7,11-12,16H,1-3,14H2;1H/t11-,12+;/m1./s1
InChIKeyVUGKASLKNLCNLM-LYCTWNKOSA-N
XLogP2.83
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 52.83
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

3-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-nitrophenol;hydrochloride
CID 171262906
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)propan-2-ol;hydrochloride
CID 171268542
(1S,2R)-2-amino-2-(5-chloro-2-fluorophenyl)-1-cyclohexylethanol;hydrochloride
CID 171261670
(1R,2S)-2-amino-2-(2-amino-5-chlorophenyl)-1-cyclopentylethanol;hydrochloride
CID 171270956
3-[(R)-amino(cyclobutyl)methyl]-4-nitrophenol;hydrochloride
CID 171206456
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)butan-2-ol
CID 171268543
(1R,2S)-2-amino-2-(4-chloro-2-methylphenyl)-1-cyclobutylethanol;hydrochloride
CID 171270243
(1R,2S)-2-amino-1-cyclopentyl-2-(2,4-dichlorophenyl)ethanol;hydrochloride
CID 171162618
(1R,2S)-2-amino-1-cyclopentyl-2-(4-fluoro-2-nitrophenyl)ethanol
CID 171268414
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171268568
(S)-cyclobutyl-(5-fluoro-2-nitrophenyl)methanamine;hydrochloride
CID 171225599
(1R,2S)-2-amino-2-(4-bromo-3-nitrophenyl)-1-cyclobutylethanol;hydrochloride
CID 171268494

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-amino-2-(5-chloro-2-nitrophenyl)-1-cyclobutylethanol;hydrochloride?
The IUPAC name of (1S,2R)-2-amino-2-(5-chloro-2-nitrophenyl)-1-cyclobutylethanol;hydrochloride (CID 171262875) is (1S,2R)-2-amino-2-(5-chloro-2-nitrophenyl)-1-cyclobutylethanol;hydrochloride.
What is the SMILES notation for (1S,2R)-2-amino-2-(5-chloro-2-nitrophenyl)-1-cyclobutylethanol;hydrochloride?
The canonical SMILES for (1S,2R)-2-amino-2-(5-chloro-2-nitrophenyl)-1-cyclobutylethanol;hydrochloride is Cl.N[C@H](c1cc(Cl)ccc1[N+](=O)[O-])[C@@H](O)C1CCC1.
What is the InChIKey of (1S,2R)-2-amino-2-(5-chloro-2-nitrophenyl)-1-cyclobutylethanol;hydrochloride?
The InChIKey is VUGKASLKNLCNLM-LYCTWNKOSA-N. The full InChI is InChI=1S/C12H15ClN2O3.ClH/c13-8-4-5-10(15(17)18)9(6-8)11(14)12(16)7-2-1-3-7;/h4-7,11-12,16H,1-3,14H2;1H/t11-,12+;/m1./s1.
What are the key properties of (1S,2R)-2-amino-2-(5-chloro-2-nitrophenyl)-1-cyclobutylethanol;hydrochloride?
(1S,2R)-2-amino-2-(5-chloro-2-nitrophenyl)-1-cyclobutylethanol;hydrochloride has a molecular weight of 307.18 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-amino-2-(5-chloro-2-nitrophenyl)-1-cyclobutylethanol;hydrochloride is sourced from PubChem (CID 171262875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).