2-[2-(dimethylamino)ethoxy]-1-(3-nitrophenyl)ethanol;hydrochloride

C12H19ClN2O4 — CID 3076581

IUPAC2-[2-(dimethylamino)ethoxy]-1-(3-nitrophenyl)ethanol;hydrochloride
SMILESCN(C)CCOCC(O)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C12H18N2O4.ClH/c1-13(2)6-7-18-9-12(15)10-4-3-5-11(8-10)14(16)17;/h3-5,8,12,15H,6-7,9H2,1-2H3;1H
InChIKeyGUBMSZUOSARNDL-UHFFFAOYSA-N
MW290.75 g/mol
LogP1.63
Rot. Bonds7

About 2-[2-(dimethylamino)ethoxy]-1-(3-nitrophenyl)ethanol;hydrochloride

2-[2-(dimethylamino)ethoxy]-1-(3-nitrophenyl)ethanol;hydrochloride (PubChem CID 3076581) has the molecular formula C12H19ClN2O4 and a molecular weight of 290.75 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethoxy]-1-(3-nitrophenyl)ethanol;hydrochloride.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethoxy]-1-(3-nitrophenyl)ethanol;hydrochloride
PubChem CID3076581
Molecular FormulaC12H19ClN2O4
Molecular Weight290.75 g/mol
Exact Mass290.10
IUPAC Name2-[2-(dimethylamino)ethoxy]-1-(3-nitrophenyl)ethanol;hydrochloride
SMILESCN(C)CCOCC(O)c1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C12H18N2O4.ClH/c1-13(2)6-7-18-9-12(15)10-4-3-5-11(8-10)14(16)17;/h3-5,8,12,15H,6-7,9H2,1-2H3;1H
InChIKeyGUBMSZUOSARNDL-UHFFFAOYSA-N
XLogP1.63
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 51.63
H-Bond Donors ≤ 51
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-[3-(dimethylamino)phenoxy]-1-(3-nitrophenyl)ethanol
CID 109415918
2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride
CID 2900200
3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215993
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol
CID 109414023
2-(2-methoxy-4-methylphenoxy)-1-(3-nitrophenyl)ethanol
CID 109414141
(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol
CID 101169098
2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol
CID 3116031
[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium
CID 7334170
2-(ethylamino)-1-(3-nitrophenyl)ethanol
CID 44719347
methyl 4-hydroxy-4-(3-nitrophenyl)butanoate
CID 54942556
2-(3,4-difluorophenoxy)-1-(3-nitrophenyl)ethanol
CID 109414949

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethoxy]-1-(3-nitrophenyl)ethanol;hydrochloride?
The IUPAC name of 2-[2-(dimethylamino)ethoxy]-1-(3-nitrophenyl)ethanol;hydrochloride (CID 3076581) is 2-[2-(dimethylamino)ethoxy]-1-(3-nitrophenyl)ethanol;hydrochloride.
What is the SMILES notation for 2-[2-(dimethylamino)ethoxy]-1-(3-nitrophenyl)ethanol;hydrochloride?
The canonical SMILES for 2-[2-(dimethylamino)ethoxy]-1-(3-nitrophenyl)ethanol;hydrochloride is CN(C)CCOCC(O)c1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of 2-[2-(dimethylamino)ethoxy]-1-(3-nitrophenyl)ethanol;hydrochloride?
The InChIKey is GUBMSZUOSARNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4.ClH/c1-13(2)6-7-18-9-12(15)10-4-3-5-11(8-10)14(16)17;/h3-5,8,12,15H,6-7,9H2,1-2H3;1H.
What are the key properties of 2-[2-(dimethylamino)ethoxy]-1-(3-nitrophenyl)ethanol;hydrochloride?
2-[2-(dimethylamino)ethoxy]-1-(3-nitrophenyl)ethanol;hydrochloride has a molecular weight of 290.75 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethoxy]-1-(3-nitrophenyl)ethanol;hydrochloride is sourced from PubChem (CID 3076581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).