(1R)-2-(2-hydroxyethylamino)-1-(3-methyl-4-nitrophenyl)ethanol

C11H16N2O4 — CID 129392335

IUPAC(1R)-2-(2-hydroxyethylamino)-1-(3-methyl-4-nitrophenyl)ethanol
SMILESCc1cc([C@@H](O)CNCCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4/c1-8-6-9(2-3-10(8)13(16)17)11(15)7-12-4-5-14/h2-3,6,11-12,14-15H,4-5,7H2,1H3/t11-/m0/s1
InChIKeyQOUOQTJILTVNBW-NSHDSACASA-N
MW240.26 g/mol
LogP0.52
Rot. Bonds6

About (1R)-2-(2-hydroxyethylamino)-1-(3-methyl-4-nitrophenyl)ethanol

(1R)-2-(2-hydroxyethylamino)-1-(3-methyl-4-nitrophenyl)ethanol (PubChem CID 129392335) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is (1R)-2-(2-hydroxyethylamino)-1-(3-methyl-4-nitrophenyl)ethanol.

Molecular Properties

Compound Name(1R)-2-(2-hydroxyethylamino)-1-(3-methyl-4-nitrophenyl)ethanol
PubChem CID129392335
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name(1R)-2-(2-hydroxyethylamino)-1-(3-methyl-4-nitrophenyl)ethanol
SMILESCc1cc([C@@H](O)CNCCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4/c1-8-6-9(2-3-10(8)13(16)17)11(15)7-12-4-5-14/h2-3,6,11-12,14-15H,4-5,7H2,1H3/t11-/m0/s1
InChIKeyQOUOQTJILTVNBW-NSHDSACASA-N
XLogP0.52
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-hydroxyethyl(methyl)amino]-1-(3-methyl-4-nitrophenyl)ethanol
CID 70955077
2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethanol
CID 130274799
(1S)-2-(3-methyl-4-nitroanilino)-1-pyridin-4-ylethanol
CID 97325892
3-[[2-(4-fluoro-3-nitrophenyl)-2-hydroxyethyl]amino]propanoic acid
CID 82315313
2-[2-(4-nitrophenyl)propylamino]ethanol
CID 138739902
4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol
CID 171881730
(1S)-1-(3-methyl-4-nitrophenyl)ethanamine
CID 96955481
1-(2,4-dimethylphenyl)-2-(2-hydroxyethylamino)ethanol
CID 82313394
1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43343214
3-[[2-hydroxy-2-(4-methylphenyl)ethyl]amino]propan-1-ol
CID 82312246
1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea
CID 75518134
(1S)-2-[[(1R)-1-(4-methyl-3-nitrophenyl)ethyl]amino]-1-thiophen-3-ylethanol
CID 97232542

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(2-hydroxyethylamino)-1-(3-methyl-4-nitrophenyl)ethanol?
The IUPAC name of (1R)-2-(2-hydroxyethylamino)-1-(3-methyl-4-nitrophenyl)ethanol (CID 129392335) is (1R)-2-(2-hydroxyethylamino)-1-(3-methyl-4-nitrophenyl)ethanol.
What is the SMILES notation for (1R)-2-(2-hydroxyethylamino)-1-(3-methyl-4-nitrophenyl)ethanol?
The canonical SMILES for (1R)-2-(2-hydroxyethylamino)-1-(3-methyl-4-nitrophenyl)ethanol is Cc1cc([C@@H](O)CNCCO)ccc1[N+](=O)[O-].
What is the InChIKey of (1R)-2-(2-hydroxyethylamino)-1-(3-methyl-4-nitrophenyl)ethanol?
The InChIKey is QOUOQTJILTVNBW-NSHDSACASA-N. The full InChI is InChI=1S/C11H16N2O4/c1-8-6-9(2-3-10(8)13(16)17)11(15)7-12-4-5-14/h2-3,6,11-12,14-15H,4-5,7H2,1H3/t11-/m0/s1.
What are the key properties of (1R)-2-(2-hydroxyethylamino)-1-(3-methyl-4-nitrophenyl)ethanol?
(1R)-2-(2-hydroxyethylamino)-1-(3-methyl-4-nitrophenyl)ethanol has a molecular weight of 240.26 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(2-hydroxyethylamino)-1-(3-methyl-4-nitrophenyl)ethanol is sourced from PubChem (CID 129392335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).