(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride

C15H16Cl2N2O3 — CID 171268568

IUPAC(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
SMILESCl.N[C@@H](c1cc(Cl)ccc1[N+](=O)[O-])[C@H](O)Cc1ccccc1
InChIInChI=1S/C15H15ClN2O3.ClH/c16-11-6-7-13(18(20)21)12(9-11)15(17)14(19)8-10-4-2-1-3-5-10;/h1-7,9,14-15,19H,8,17H2;1H/t14-,15+;/m1./s1
InChIKeyMQIQZLGRMLZPBV-LIOBNPLQSA-N
MW343.21 g/mol
LogP3.27
Rot. Bonds5

About (1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride

(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride (PubChem CID 171268568) has the molecular formula C15H16Cl2N2O3 and a molecular weight of 343.21 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
PubChem CID171268568
Molecular FormulaC15H16Cl2N2O3
Molecular Weight343.21 g/mol
Exact Mass342.05
IUPAC Name(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
SMILESCl.N[C@@H](c1cc(Cl)ccc1[N+](=O)[O-])[C@H](O)Cc1ccccc1
InChIInChI=1S/C15H15ClN2O3.ClH/c16-11-6-7-13(18(20)21)12(9-11)15(17)14(19)8-10-4-2-1-3-5-10;/h1-7,9,14-15,19H,8,17H2;1H/t14-,15+;/m1./s1
InChIKeyMQIQZLGRMLZPBV-LIOBNPLQSA-N
XLogP3.27
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 53.27
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)-1-amino-1-(5-fluoro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171262733
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)butan-2-ol
CID 171268543
(1R,2S)-1-amino-1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171265053
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)propan-2-ol;hydrochloride
CID 171268542
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)-2-amino-2-(5-chloro-2-nitrophenyl)-1-cyclobutylethanol;hydrochloride
CID 171262875
(1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171260882
2-(4-chloro-2-nitrophenyl)-3-phenylpropanoate
CID 22215643
4-(5-chloro-2-nitrophenyl)-3,4-dihydroxybutanamide
CID 171899616
(4S)-4-amino-4-(5-chloro-2-nitrophenyl)butan-1-ol
CID 171225999
(1S)-1-(5-chloro-2-nitrophenyl)pentane-1,5-diamine;hydrochloride
CID 171225953

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride (CID 171268568) is (1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride is Cl.N[C@@H](c1cc(Cl)ccc1[N+](=O)[O-])[C@H](O)Cc1ccccc1.
What is the InChIKey of (1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride?
The InChIKey is MQIQZLGRMLZPBV-LIOBNPLQSA-N. The full InChI is InChI=1S/C15H15ClN2O3.ClH/c16-11-6-7-13(18(20)21)12(9-11)15(17)14(19)8-10-4-2-1-3-5-10;/h1-7,9,14-15,19H,8,17H2;1H/t14-,15+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride has a molecular weight of 343.21 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride is sourced from PubChem (CID 171268568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).