[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-propan-2-ylazanium

C11H17N2O3+ — CID 6918909

IUPAC[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-propan-2-ylazanium
SMILESCC(C)[NH2+]C[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O3/c1-8(2)12-7-11(14)9-3-5-10(6-4-9)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3/p+1/t11-/m1/s1
InChIKeyUAORFCGRZIGNCI-LLVKDONJSA-O
MW225.27 g/mol
LogP0.60
Rot. Bonds5

About [(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-propan-2-ylazanium

[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-propan-2-ylazanium (PubChem CID 6918909) has the molecular formula C11H17N2O3+ and a molecular weight of 225.27 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-propan-2-ylazanium.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-propan-2-ylazanium
PubChem CID6918909
Molecular FormulaC11H17N2O3+
Molecular Weight225.27 g/mol
Exact Mass225.12
IUPAC Name[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-propan-2-ylazanium
SMILESCC(C)[NH2+]C[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O3/c1-8(2)12-7-11(14)9-3-5-10(6-4-9)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3/p+1/t11-/m1/s1
InChIKeyUAORFCGRZIGNCI-LLVKDONJSA-O
XLogP0.60
TPSA79.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol
CID 81344643
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
2-ethylsulfonyl-1-(4-nitrophenyl)ethanol
CID 102548736
(3R)-3-hydroxy-3-(4-nitrophenyl)propanal
CID 154717001
3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 11735665
bis(4-nitrophenyl)methanol
CID 12768612
2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol
CID 115406788
1-amino-1-(4-nitrophenyl)propan-2-ol
CID 55268505
2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol
CID 78914202
2-(2-methoxyethylamino)-1-(4-nitrophenyl)ethanol
CID 113220606

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-propan-2-ylazanium?
The IUPAC name of [(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-propan-2-ylazanium (CID 6918909) is [(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-propan-2-ylazanium.
What is the SMILES notation for [(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-propan-2-ylazanium?
The canonical SMILES for [(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-propan-2-ylazanium is CC(C)[NH2+]C[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-propan-2-ylazanium?
The InChIKey is UAORFCGRZIGNCI-LLVKDONJSA-O. The full InChI is InChI=1S/C11H16N2O3/c1-8(2)12-7-11(14)9-3-5-10(6-4-9)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3/p+1/t11-/m1/s1.
What are the key properties of [(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-propan-2-ylazanium?
[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-propan-2-ylazanium has a molecular weight of 225.27 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-propan-2-ylazanium is sourced from PubChem (CID 6918909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).