2-[3-(dimethylamino)phenoxy]-1-(3-nitrophenyl)ethanol

C16H18N2O4 — CID 109415918

IUPAC2-[3-(dimethylamino)phenoxy]-1-(3-nitrophenyl)ethanol
SMILESCN(C)c1cccc(OCC(O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H18N2O4/c1-17(2)13-6-4-8-15(10-13)22-11-16(19)12-5-3-7-14(9-12)18(20)21/h3-10,16,19H,11H2,1-2H3
InChIKeyVXQAMMCDPFDDBY-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.77
Rot. Bonds6

About 2-[3-(dimethylamino)phenoxy]-1-(3-nitrophenyl)ethanol

2-[3-(dimethylamino)phenoxy]-1-(3-nitrophenyl)ethanol (PubChem CID 109415918) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[3-(dimethylamino)phenoxy]-1-(3-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-[3-(dimethylamino)phenoxy]-1-(3-nitrophenyl)ethanol
PubChem CID109415918
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name2-[3-(dimethylamino)phenoxy]-1-(3-nitrophenyl)ethanol
SMILESCN(C)c1cccc(OCC(O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H18N2O4/c1-17(2)13-6-4-8-15(10-13)22-11-16(19)12-5-3-7-14(9-12)18(20)21/h3-10,16,19H,11H2,1-2H3
InChIKeyVXQAMMCDPFDDBY-UHFFFAOYSA-N
XLogP2.77
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
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

2-(3,4-difluorophenoxy)-1-(3-nitrophenyl)ethanol
CID 109414949
2-[2-(dimethylamino)ethoxy]-1-(3-nitrophenyl)ethanol;hydrochloride
CID 3076581
2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol
CID 109414023
1-[4-(aminomethyl)phenyl]-2-[3-(dimethylamino)phenoxy]ethanol
CID 61229094
2-(2-methoxy-4-methylphenoxy)-1-(3-nitrophenyl)ethanol
CID 109414141
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
2-methyl-3-(3-nitrophenoxy)propan-1-ol
CID 115870764
1-(4-fluoro-2-methylphenyl)-2-(3-nitrophenoxy)ethanol
CID 109413082
2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride
CID 2900200
(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol
CID 101169098
2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol
CID 3116031
3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215993

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)phenoxy]-1-(3-nitrophenyl)ethanol?
The IUPAC name of 2-[3-(dimethylamino)phenoxy]-1-(3-nitrophenyl)ethanol (CID 109415918) is 2-[3-(dimethylamino)phenoxy]-1-(3-nitrophenyl)ethanol.
What is the SMILES notation for 2-[3-(dimethylamino)phenoxy]-1-(3-nitrophenyl)ethanol?
The canonical SMILES for 2-[3-(dimethylamino)phenoxy]-1-(3-nitrophenyl)ethanol is CN(C)c1cccc(OCC(O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-[3-(dimethylamino)phenoxy]-1-(3-nitrophenyl)ethanol?
The InChIKey is VXQAMMCDPFDDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-17(2)13-6-4-8-15(10-13)22-11-16(19)12-5-3-7-14(9-12)18(20)21/h3-10,16,19H,11H2,1-2H3.
What are the key properties of 2-[3-(dimethylamino)phenoxy]-1-(3-nitrophenyl)ethanol?
2-[3-(dimethylamino)phenoxy]-1-(3-nitrophenyl)ethanol has a molecular weight of 302.33 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)phenoxy]-1-(3-nitrophenyl)ethanol is sourced from PubChem (CID 109415918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).