(2S)-2-amino-2-(5-methyl-2-nitrophenyl)ethanol

C9H12N2O3 — CID 130607743

IUPAC(2S)-2-amino-2-(5-methyl-2-nitrophenyl)ethanol
SMILESCc1ccc([N+](=O)[O-])c([C@H](N)CO)c1
InChIInChI=1S/C9H12N2O3/c1-6-2-3-9(11(13)14)7(4-6)8(10)5-12/h2-4,8,12H,5,10H2,1H3/t8-/m1/s1
InChIKeyRTUBZYGPUOFLNZ-MRVPVSSYSA-N
MW196.21 g/mol
LogP0.90
Rot. Bonds3

About (2S)-2-amino-2-(5-methyl-2-nitrophenyl)ethanol

(2S)-2-amino-2-(5-methyl-2-nitrophenyl)ethanol (PubChem CID 130607743) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is (2S)-2-amino-2-(5-methyl-2-nitrophenyl)ethanol.

Molecular Properties

Compound Name(2S)-2-amino-2-(5-methyl-2-nitrophenyl)ethanol
PubChem CID130607743
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name(2S)-2-amino-2-(5-methyl-2-nitrophenyl)ethanol
SMILESCc1ccc([N+](=O)[O-])c([C@H](N)CO)c1
InChIInChI=1S/C9H12N2O3/c1-6-2-3-9(11(13)14)7(4-6)8(10)5-12/h2-4,8,12H,5,10H2,1H3/t8-/m1/s1
InChIKeyRTUBZYGPUOFLNZ-MRVPVSSYSA-N
XLogP0.90
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.90
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

(2R)-2-amino-2-(5-amino-2-nitrophenyl)ethanol
CID 130648335
2-amino-2-(5-fluoro-2-nitrophenyl)ethanol
CID 77129849
(1R)-1-(5-methyl-2-nitrophenyl)ethanol
CID 144909779
2-amino-2-(2-ethyl-5-methylphenyl)ethanol
CID 55283638
6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dimethyl-4-nitrophenol
CID 66515001
(2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol
CID 66515400
1-(4-methyl-2-nitrophenyl)propane-1,3-diamine
CID 22013780
4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol
CID 171891360
(2S)-2-amino-2-(2-iodo-5-methylphenyl)ethanol
CID 66515904
(2S)-2-amino-2-(2,4-dimethylphenyl)ethanol
CID 42579716
3-[(1S)-1,2-diaminoethyl]-4-nitrophenol
CID 55264320
N-[(2R)-1-hydroxypropan-2-yl]-5-methyl-2-nitrobenzamide
CID 79027526

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(5-methyl-2-nitrophenyl)ethanol?
The IUPAC name of (2S)-2-amino-2-(5-methyl-2-nitrophenyl)ethanol (CID 130607743) is (2S)-2-amino-2-(5-methyl-2-nitrophenyl)ethanol.
What is the SMILES notation for (2S)-2-amino-2-(5-methyl-2-nitrophenyl)ethanol?
The canonical SMILES for (2S)-2-amino-2-(5-methyl-2-nitrophenyl)ethanol is Cc1ccc([N+](=O)[O-])c([C@H](N)CO)c1.
What is the InChIKey of (2S)-2-amino-2-(5-methyl-2-nitrophenyl)ethanol?
The InChIKey is RTUBZYGPUOFLNZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6-2-3-9(11(13)14)7(4-6)8(10)5-12/h2-4,8,12H,5,10H2,1H3/t8-/m1/s1.
What are the key properties of (2S)-2-amino-2-(5-methyl-2-nitrophenyl)ethanol?
(2S)-2-amino-2-(5-methyl-2-nitrophenyl)ethanol has a molecular weight of 196.21 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(5-methyl-2-nitrophenyl)ethanol is sourced from PubChem (CID 130607743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).