2-[2-hydroxyethyl(methyl)amino]-1-(3-methyl-4-nitrophenyl)ethanol

C12H18N2O4 — CID 70955077

IUPAC2-[2-hydroxyethyl(methyl)amino]-1-(3-methyl-4-nitrophenyl)ethanol
SMILESCc1cc(C(O)CN(C)CCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-9-7-10(3-4-11(9)14(17)18)12(16)8-13(2)5-6-15/h3-4,7,12,15-16H,5-6,8H2,1-2H3
InChIKeyVWXUFSXSLPLXIO-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.86
Rot. Bonds6

About 2-[2-hydroxyethyl(methyl)amino]-1-(3-methyl-4-nitrophenyl)ethanol

2-[2-hydroxyethyl(methyl)amino]-1-(3-methyl-4-nitrophenyl)ethanol (PubChem CID 70955077) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[2-hydroxyethyl(methyl)amino]-1-(3-methyl-4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-[2-hydroxyethyl(methyl)amino]-1-(3-methyl-4-nitrophenyl)ethanol
PubChem CID70955077
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-[2-hydroxyethyl(methyl)amino]-1-(3-methyl-4-nitrophenyl)ethanol
SMILESCc1cc(C(O)CN(C)CCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-9-7-10(3-4-11(9)14(17)18)12(16)8-13(2)5-6-15/h3-4,7,12,15-16H,5-6,8H2,1-2H3
InChIKeyVWXUFSXSLPLXIO-UHFFFAOYSA-N
XLogP0.86
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-(4-fluoro-3-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]ethanol
CID 82216731
(1R)-2-(2-hydroxyethylamino)-1-(3-methyl-4-nitrophenyl)ethanol
CID 129392335
2-[methyl-[2-(4-nitrophenyl)propyl]amino]ethanol
CID 156733865
2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethanol
CID 130274799
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215952
4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol
CID 171881730
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide
CID 43573129
(1S)-1-(3-methyl-4-nitrophenyl)ethanamine
CID 96955481
3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215993
2-[2-hydroxyethyl(methyl)amino]-1-[4-(2-methylpropyl)phenyl]ethanol
CID 82217026
4-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]benzonitrile
CID 60961038
2-(dimethylamino)-1-(4-ethoxy-3-nitrophenyl)ethanol
CID 82216660

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl(methyl)amino]-1-(3-methyl-4-nitrophenyl)ethanol?
The IUPAC name of 2-[2-hydroxyethyl(methyl)amino]-1-(3-methyl-4-nitrophenyl)ethanol (CID 70955077) is 2-[2-hydroxyethyl(methyl)amino]-1-(3-methyl-4-nitrophenyl)ethanol.
What is the SMILES notation for 2-[2-hydroxyethyl(methyl)amino]-1-(3-methyl-4-nitrophenyl)ethanol?
The canonical SMILES for 2-[2-hydroxyethyl(methyl)amino]-1-(3-methyl-4-nitrophenyl)ethanol is Cc1cc(C(O)CN(C)CCO)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-hydroxyethyl(methyl)amino]-1-(3-methyl-4-nitrophenyl)ethanol?
The InChIKey is VWXUFSXSLPLXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-9-7-10(3-4-11(9)14(17)18)12(16)8-13(2)5-6-15/h3-4,7,12,15-16H,5-6,8H2,1-2H3.
What are the key properties of 2-[2-hydroxyethyl(methyl)amino]-1-(3-methyl-4-nitrophenyl)ethanol?
2-[2-hydroxyethyl(methyl)amino]-1-(3-methyl-4-nitrophenyl)ethanol has a molecular weight of 254.29 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl(methyl)amino]-1-(3-methyl-4-nitrophenyl)ethanol is sourced from PubChem (CID 70955077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).