2-[2-[bis(2-hydroxyethyl)amino]ethoxy-hydroxymethyl]-4-nitrophenol

C13H20N2O7 — CID 132571497

IUPAC2-[2-[bis(2-hydroxyethyl)amino]ethoxy-hydroxymethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(C(O)OCCN(CCO)CCO)c1
InChIInChI=1S/C13H20N2O7/c16-6-3-14(4-7-17)5-8-22-13(19)11-9-10(15(20)21)1-2-12(11)18/h1-2,9,13,16-19H,3-8H2
InChIKeyWDRHGIAJRVNQIE-UHFFFAOYSA-N
MW316.31 g/mol
LogP-0.41
Rot. Bonds10

About 2-[2-[bis(2-hydroxyethyl)amino]ethoxy-hydroxymethyl]-4-nitrophenol

2-[2-[bis(2-hydroxyethyl)amino]ethoxy-hydroxymethyl]-4-nitrophenol (PubChem CID 132571497) has the molecular formula C13H20N2O7 and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-[2-[bis(2-hydroxyethyl)amino]ethoxy-hydroxymethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[2-[bis(2-hydroxyethyl)amino]ethoxy-hydroxymethyl]-4-nitrophenol
PubChem CID132571497
Molecular FormulaC13H20N2O7
Molecular Weight316.31 g/mol
Exact Mass316.13
IUPAC Name2-[2-[bis(2-hydroxyethyl)amino]ethoxy-hydroxymethyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(C(O)OCCN(CCO)CCO)c1
InChIInChI=1S/C13H20N2O7/c16-6-3-14(4-7-17)5-8-22-13(19)11-9-10(15(20)21)1-2-12(11)18/h1-2,9,13,16-19H,3-8H2
InChIKeyWDRHGIAJRVNQIE-UHFFFAOYSA-N
XLogP-0.41
TPSA136.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[bis(2-hydroxyethyl)amino]ethoxy-hydroxymethyl]-4-nitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R)-1-amino-4-hydroxybutyl]-4-nitrophenol
CID 165349921
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-nitrophenol
CID 131546874
2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride
CID 171217299
2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride
CID 171217252
2-[[2-hydroxyethyl(methyl)amino]methyl]-4-nitrophenol
CID 68609298
4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol
CID 171881755
1-(2-hydroxy-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874590
2-[(1S)-1-amino-3,3-difluoropropyl]-4-nitrophenol
CID 171312782
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride
CID 171260784
2-(2-hydroxy-1-propan-2-ylsulfanylethyl)-4-nitrophenol
CID 14248925
1-(2-hydroxy-5-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858439
2-[(2-hydroxy-5-nitrophenyl)methoxymethyl]-4-nitrophenol
CID 56975056

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(2-hydroxyethyl)amino]ethoxy-hydroxymethyl]-4-nitrophenol?
The IUPAC name of 2-[2-[bis(2-hydroxyethyl)amino]ethoxy-hydroxymethyl]-4-nitrophenol (CID 132571497) is 2-[2-[bis(2-hydroxyethyl)amino]ethoxy-hydroxymethyl]-4-nitrophenol.
What is the SMILES notation for 2-[2-[bis(2-hydroxyethyl)amino]ethoxy-hydroxymethyl]-4-nitrophenol?
The canonical SMILES for 2-[2-[bis(2-hydroxyethyl)amino]ethoxy-hydroxymethyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(C(O)OCCN(CCO)CCO)c1.
What is the InChIKey of 2-[2-[bis(2-hydroxyethyl)amino]ethoxy-hydroxymethyl]-4-nitrophenol?
The InChIKey is WDRHGIAJRVNQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O7/c16-6-3-14(4-7-17)5-8-22-13(19)11-9-10(15(20)21)1-2-12(11)18/h1-2,9,13,16-19H,3-8H2.
What are the key properties of 2-[2-[bis(2-hydroxyethyl)amino]ethoxy-hydroxymethyl]-4-nitrophenol?
2-[2-[bis(2-hydroxyethyl)amino]ethoxy-hydroxymethyl]-4-nitrophenol has a molecular weight of 316.31 g/mol, XLogP of -0.41, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(2-hydroxyethyl)amino]ethoxy-hydroxymethyl]-4-nitrophenol is sourced from PubChem (CID 132571497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).