4-[[bis(2-hydroxyethyl)amino]methyl]-2-nitrophenol;hydrochloride

C11H17ClN2O5 — CID 3060241

IUPAC4-[[bis(2-hydroxyethyl)amino]methyl]-2-nitrophenol;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(CN(CCO)CCO)ccc1O
InChIInChI=1S/C11H16N2O5.ClH/c14-5-3-12(4-6-15)8-9-1-2-11(16)10(7-9)13(17)18;/h1-2,7,14-16H,3-6,8H2;1H
InChIKeyPSUYFPQNQSMYRE-UHFFFAOYSA-N
MW292.72 g/mol
LogP0.51
Rot. Bonds7

About 4-[[bis(2-hydroxyethyl)amino]methyl]-2-nitrophenol;hydrochloride

4-[[bis(2-hydroxyethyl)amino]methyl]-2-nitrophenol;hydrochloride (PubChem CID 3060241) has the molecular formula C11H17ClN2O5 and a molecular weight of 292.72 g/mol. Its IUPAC name is 4-[[bis(2-hydroxyethyl)amino]methyl]-2-nitrophenol;hydrochloride.

Molecular Properties

Compound Name4-[[bis(2-hydroxyethyl)amino]methyl]-2-nitrophenol;hydrochloride
PubChem CID3060241
Molecular FormulaC11H17ClN2O5
Molecular Weight292.72 g/mol
Exact Mass292.08
IUPAC Name4-[[bis(2-hydroxyethyl)amino]methyl]-2-nitrophenol;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(CN(CCO)CCO)ccc1O
InChIInChI=1S/C11H16N2O5.ClH/c14-5-3-12(4-6-15)8-9-1-2-11(16)10(7-9)13(17)18;/h1-2,7,14-16H,3-6,8H2;1H
InChIKeyPSUYFPQNQSMYRE-UHFFFAOYSA-N
XLogP0.51
TPSA107.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-[[bis(2-hydroxyethyl)amino]methyl]-2-nitrophenol;hydrochloride?
The IUPAC name of 4-[[bis(2-hydroxyethyl)amino]methyl]-2-nitrophenol;hydrochloride (CID 3060241) is 4-[[bis(2-hydroxyethyl)amino]methyl]-2-nitrophenol;hydrochloride.
What is the SMILES notation for 4-[[bis(2-hydroxyethyl)amino]methyl]-2-nitrophenol;hydrochloride?
The canonical SMILES for 4-[[bis(2-hydroxyethyl)amino]methyl]-2-nitrophenol;hydrochloride is Cl.O=[N+]([O-])c1cc(CN(CCO)CCO)ccc1O.
What is the InChIKey of 4-[[bis(2-hydroxyethyl)amino]methyl]-2-nitrophenol;hydrochloride?
The InChIKey is PSUYFPQNQSMYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5.ClH/c14-5-3-12(4-6-15)8-9-1-2-11(16)10(7-9)13(17)18;/h1-2,7,14-16H,3-6,8H2;1H.
What are the key properties of 4-[[bis(2-hydroxyethyl)amino]methyl]-2-nitrophenol;hydrochloride?
4-[[bis(2-hydroxyethyl)amino]methyl]-2-nitrophenol;hydrochloride has a molecular weight of 292.72 g/mol, XLogP of 0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(2-hydroxyethyl)amino]methyl]-2-nitrophenol;hydrochloride is sourced from PubChem (CID 3060241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).