1-ethoxy-3-[(2-nitrophenyl)methylamino]propan-2-ol

C12H18N2O4 — CID 63934487

IUPAC1-ethoxy-3-[(2-nitrophenyl)methylamino]propan-2-ol
SMILESCCOCC(O)CNCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-2-18-9-11(15)8-13-7-10-5-3-4-6-12(10)14(16)17/h3-6,11,13,15H,2,7-9H2,1H3
InChIKeyYJIDBNDILHQQDS-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.08
Rot. Bonds8

About 1-ethoxy-3-[(2-nitrophenyl)methylamino]propan-2-ol

1-ethoxy-3-[(2-nitrophenyl)methylamino]propan-2-ol (PubChem CID 63934487) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-ethoxy-3-[(2-nitrophenyl)methylamino]propan-2-ol.

Molecular Properties

Compound Name1-ethoxy-3-[(2-nitrophenyl)methylamino]propan-2-ol
PubChem CID63934487
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name1-ethoxy-3-[(2-nitrophenyl)methylamino]propan-2-ol
SMILESCCOCC(O)CNCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-2-18-9-11(15)8-13-7-10-5-3-4-6-12(10)14(16)17/h3-6,11,13,15H,2,7-9H2,1H3
InChIKeyYJIDBNDILHQQDS-UHFFFAOYSA-N
XLogP1.08
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.08
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

(2R)-1-[(2-nitrophenyl)methylamino]propan-2-ol
CID 93033289
4-methyl-1-[(2-nitrophenyl)methylamino]pentan-2-ol
CID 103637396
3-(2-methylpropoxy)-N-[(2-nitrophenyl)methyl]propan-1-amine
CID 28681887
1-ethoxy-3-[(2-methoxy-3-pyridinyl)methylamino]propan-2-ol
CID 63933376
N-[(2-nitrophenyl)methyl]-2-prop-2-enoxypropan-1-amine
CID 114264047
2-methylidene-N-[(2-nitrophenyl)methyl]butan-1-amine
CID 66043777
N-[(2S)-2-hydroxypropyl]-2-(2-nitrophenyl)acetamide
CID 83030865
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546
3-[(2-fluoro-3-nitrophenyl)methylamino]propane-1,2-diol
CID 107349266
1-ethoxy-3-(2-ethylanilino)propan-2-ol
CID 63934398
N-[(2-nitrophenyl)methyl]pentan-3-amine
CID 28566580
2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-[(2-nitrophenyl)methylamino]propan-2-ol?
The IUPAC name of 1-ethoxy-3-[(2-nitrophenyl)methylamino]propan-2-ol (CID 63934487) is 1-ethoxy-3-[(2-nitrophenyl)methylamino]propan-2-ol.
What is the SMILES notation for 1-ethoxy-3-[(2-nitrophenyl)methylamino]propan-2-ol?
The canonical SMILES for 1-ethoxy-3-[(2-nitrophenyl)methylamino]propan-2-ol is CCOCC(O)CNCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-ethoxy-3-[(2-nitrophenyl)methylamino]propan-2-ol?
The InChIKey is YJIDBNDILHQQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-2-18-9-11(15)8-13-7-10-5-3-4-6-12(10)14(16)17/h3-6,11,13,15H,2,7-9H2,1H3.
What are the key properties of 1-ethoxy-3-[(2-nitrophenyl)methylamino]propan-2-ol?
1-ethoxy-3-[(2-nitrophenyl)methylamino]propan-2-ol has a molecular weight of 254.29 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-[(2-nitrophenyl)methylamino]propan-2-ol is sourced from PubChem (CID 63934487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).