(2S)-2-(methylamino)-2-(4-nitrophenyl)ethanol

C9H12N2O3 — CID 55276773

IUPAC(2S)-2-(methylamino)-2-(4-nitrophenyl)ethanol
SMILESCN[C@H](CO)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H12N2O3/c1-10-9(6-12)7-2-4-8(5-3-7)11(13)14/h2-5,9-10,12H,6H2,1H3/t9-/m1/s1
InChIKeyVMDUKJPTUVYDHJ-SECBINFHSA-N
MW196.21 g/mol
LogP0.85
Rot. Bonds4

About (2S)-2-(methylamino)-2-(4-nitrophenyl)ethanol

(2S)-2-(methylamino)-2-(4-nitrophenyl)ethanol (PubChem CID 55276773) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is (2S)-2-(methylamino)-2-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name(2S)-2-(methylamino)-2-(4-nitrophenyl)ethanol
PubChem CID55276773
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name(2S)-2-(methylamino)-2-(4-nitrophenyl)ethanol
SMILESCN[C@H](CO)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H12N2O3/c1-10-9(6-12)7-2-4-8(5-3-7)11(13)14/h2-5,9-10,12H,6H2,1H3/t9-/m1/s1
InChIKeyVMDUKJPTUVYDHJ-SECBINFHSA-N
XLogP0.85
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.85
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

2-(2-hydroxyethylamino)-2-(4-nitrophenyl)ethanol
CID 67119722
(2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol
CID 103784100
1-(4-chlorophenyl)-N-methyl-2-(4-nitrophenyl)ethanamine
CID 61064293
2-(4-fluoroanilino)-2-(4-nitrophenyl)ethanol
CID 75238031
2-(methylamino)-2-(4-propan-2-ylphenyl)ethanol
CID 54776090
2-[2-hydroxy-1-(4-nitrophenyl)ethyl]sulfanyl-2-(4-nitrophenyl)ethanol
CID 54510850
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium
CID 15564385
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 2063355
2-(hydroxymethyl)-2-[1-(4-nitrophenyl)ethylamino]propane-1,3-diol
CID 107850371

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-2-(4-nitrophenyl)ethanol?
The IUPAC name of (2S)-2-(methylamino)-2-(4-nitrophenyl)ethanol (CID 55276773) is (2S)-2-(methylamino)-2-(4-nitrophenyl)ethanol.
What is the SMILES notation for (2S)-2-(methylamino)-2-(4-nitrophenyl)ethanol?
The canonical SMILES for (2S)-2-(methylamino)-2-(4-nitrophenyl)ethanol is CN[C@H](CO)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-(methylamino)-2-(4-nitrophenyl)ethanol?
The InChIKey is VMDUKJPTUVYDHJ-SECBINFHSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-10-9(6-12)7-2-4-8(5-3-7)11(13)14/h2-5,9-10,12H,6H2,1H3/t9-/m1/s1.
What are the key properties of (2S)-2-(methylamino)-2-(4-nitrophenyl)ethanol?
(2S)-2-(methylamino)-2-(4-nitrophenyl)ethanol has a molecular weight of 196.21 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-2-(4-nitrophenyl)ethanol is sourced from PubChem (CID 55276773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).