(1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride

C15H17ClN2O3 — CID 171260882

IUPAC(1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
SMILESCl.N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C15H16N2O3.ClH/c16-15(12-6-8-13(9-7-12)17(19)20)14(18)10-11-4-2-1-3-5-11;/h1-9,14-15,18H,10,16H2;1H/t14-,15+;/m0./s1
InChIKeyPWLXKNOBNWZZTC-LDXVYITESA-N
MW308.77 g/mol
LogP2.62
Rot. Bonds5

About (1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride

(1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride (PubChem CID 171260882) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.77 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
PubChem CID171260882
Molecular FormulaC15H17ClN2O3
Molecular Weight308.77 g/mol
Exact Mass308.09
IUPAC Name(1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
SMILESCl.N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C15H16N2O3.ClH/c16-15(12-6-8-13(9-7-12)17(19)20)14(18)10-11-4-2-1-3-5-11;/h1-9,14-15,18H,10,16H2;1H/t14-,15+;/m0./s1
InChIKeyPWLXKNOBNWZZTC-LDXVYITESA-N
XLogP2.62
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.62
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

4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-2-nitrophenol;hydrochloride
CID 171261156
(1R,2S)-1-amino-1-(4-methyl-3-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171263025
(1S,2R)-1-amino-1-(4-methylsulfonylphenyl)-3-phenylpropan-2-ol
CID 171266575
(1R,2S)-1-amino-1-(4-tert-butylphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171261579
(1S,2R)-1-amino-1-(4-tert-butylphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171267264
(1R,2S)-1-amino-3-phenyl-1-[4-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171261024
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
(1R,2S)-1-amino-1-(4-phenoxyphenyl)-3-phenylpropan-2-ol
CID 171263718
(1S,2R)-1-amino-1-(4-methoxyphenyl)-3-phenylpropan-2-ol
CID 171267031
1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
1-amino-1-(4-nitrophenyl)propan-2-ol
CID 55268505
(1R,2S)-1-amino-1-[4-(diethylamino)phenyl]-3-phenylpropan-2-ol;hydrochloride
CID 171263451

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride (CID 171260882) is (1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride is Cl.N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H](O)Cc1ccccc1.
What is the InChIKey of (1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride?
The InChIKey is PWLXKNOBNWZZTC-LDXVYITESA-N. The full InChI is InChI=1S/C15H16N2O3.ClH/c16-15(12-6-8-13(9-7-12)17(19)20)14(18)10-11-4-2-1-3-5-11;/h1-9,14-15,18H,10,16H2;1H/t14-,15+;/m0./s1.
What are the key properties of (1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride has a molecular weight of 308.77 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride is sourced from PubChem (CID 171260882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).