4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-2-nitrophenol;hydrochloride

C15H17ClN2O4 — CID 171261156

IUPAC4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-2-nitrophenol;hydrochloride
SMILESCl.N[C@H](c1ccc(O)c([N+](=O)[O-])c1)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C15H16N2O4.ClH/c16-15(14(19)8-10-4-2-1-3-5-10)11-6-7-13(18)12(9-11)17(20)21;/h1-7,9,14-15,18-19H,8,16H2;1H/t14-,15+;/m0./s1
InChIKeyGDCIEWKEUXKNQR-LDXVYITESA-N
MW324.76 g/mol
LogP2.33
Rot. Bonds5

About 4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-2-nitrophenol;hydrochloride

4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-2-nitrophenol;hydrochloride (PubChem CID 171261156) has the molecular formula C15H17ClN2O4 and a molecular weight of 324.76 g/mol. Its IUPAC name is 4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-2-nitrophenol;hydrochloride.

Molecular Properties

Compound Name4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-2-nitrophenol;hydrochloride
PubChem CID171261156
Molecular FormulaC15H17ClN2O4
Molecular Weight324.76 g/mol
Exact Mass324.09
IUPAC Name4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-2-nitrophenol;hydrochloride
SMILESCl.N[C@H](c1ccc(O)c([N+](=O)[O-])c1)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C15H16N2O4.ClH/c16-15(14(19)8-10-4-2-1-3-5-10)11-6-7-13(18)12(9-11)17(20)21;/h1-7,9,14-15,18-19H,8,16H2;1H/t14-,15+;/m0./s1
InChIKeyGDCIEWKEUXKNQR-LDXVYITESA-N
XLogP2.33
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-1-amino-1-(4-methyl-3-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171263025
(1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171260882
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol
CID 171261153
5-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-hydroxybenzoic acid
CID 171270234
(1R,2S)-1-amino-1-(5-fluoro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171262733
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171268568
(1R,2S)-1-amino-1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171265053
4-[(1S)-1-amino-3,3-difluoropropyl]-2-nitrophenol;hydrochloride
CID 171312862
4-[(1S)-1-amino-2-fluoroethyl]-2-nitrophenol
CID 130623751
4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride
CID 171199926
(1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171267421
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,4-diol;hydrochloride
CID 171261394

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-2-nitrophenol;hydrochloride?
The IUPAC name of 4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-2-nitrophenol;hydrochloride (CID 171261156) is 4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-2-nitrophenol;hydrochloride.
What is the SMILES notation for 4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-2-nitrophenol;hydrochloride?
The canonical SMILES for 4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-2-nitrophenol;hydrochloride is Cl.N[C@H](c1ccc(O)c([N+](=O)[O-])c1)[C@@H](O)Cc1ccccc1.
What is the InChIKey of 4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-2-nitrophenol;hydrochloride?
The InChIKey is GDCIEWKEUXKNQR-LDXVYITESA-N. The full InChI is InChI=1S/C15H16N2O4.ClH/c16-15(14(19)8-10-4-2-1-3-5-10)11-6-7-13(18)12(9-11)17(20)21;/h1-7,9,14-15,18-19H,8,16H2;1H/t14-,15+;/m0./s1.
What are the key properties of 4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-2-nitrophenol;hydrochloride?
4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-2-nitrophenol;hydrochloride has a molecular weight of 324.76 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-2-nitrophenol;hydrochloride is sourced from PubChem (CID 171261156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).