2-[[4-amino-3-(2-hydroxyethyl)anilino]methyl]benzene-1,4-diol;hydrochloride

C15H19ClN2O3 — CID 23437239

IUPAC2-[[4-amino-3-(2-hydroxyethyl)anilino]methyl]benzene-1,4-diol;hydrochloride
SMILESCl.Nc1ccc(NCc2cc(O)ccc2O)cc1CCO
InChIInChI=1S/C15H18N2O3.ClH/c16-14-3-1-12(7-10(14)5-6-18)17-9-11-8-13(19)2-4-15(11)20;/h1-4,7-8,17-20H,5-6,9,16H2;1H
InChIKeySGYWIVNEEWZYCM-UHFFFAOYSA-N
MW310.78 g/mol
LogP2.25
Rot. Bonds5

About 2-[[4-amino-3-(2-hydroxyethyl)anilino]methyl]benzene-1,4-diol;hydrochloride

2-[[4-amino-3-(2-hydroxyethyl)anilino]methyl]benzene-1,4-diol;hydrochloride (PubChem CID 23437239) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 2-[[4-amino-3-(2-hydroxyethyl)anilino]methyl]benzene-1,4-diol;hydrochloride.

Molecular Properties

Compound Name2-[[4-amino-3-(2-hydroxyethyl)anilino]methyl]benzene-1,4-diol;hydrochloride
PubChem CID23437239
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name2-[[4-amino-3-(2-hydroxyethyl)anilino]methyl]benzene-1,4-diol;hydrochloride
SMILESCl.Nc1ccc(NCc2cc(O)ccc2O)cc1CCO
InChIInChI=1S/C15H18N2O3.ClH/c16-14-3-1-12(7-10(14)5-6-18)17-9-11-8-13(19)2-4-15(11)20;/h1-4,7-8,17-20H,5-6,9,16H2;1H
InChIKeySGYWIVNEEWZYCM-UHFFFAOYSA-N
XLogP2.25
TPSA98.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-(2-hydroxyethyl)anilino]methyl]benzene-1,4-diol;hydrochloride?
The IUPAC name of 2-[[4-amino-3-(2-hydroxyethyl)anilino]methyl]benzene-1,4-diol;hydrochloride (CID 23437239) is 2-[[4-amino-3-(2-hydroxyethyl)anilino]methyl]benzene-1,4-diol;hydrochloride.
What is the SMILES notation for 2-[[4-amino-3-(2-hydroxyethyl)anilino]methyl]benzene-1,4-diol;hydrochloride?
The canonical SMILES for 2-[[4-amino-3-(2-hydroxyethyl)anilino]methyl]benzene-1,4-diol;hydrochloride is Cl.Nc1ccc(NCc2cc(O)ccc2O)cc1CCO.
What is the InChIKey of 2-[[4-amino-3-(2-hydroxyethyl)anilino]methyl]benzene-1,4-diol;hydrochloride?
The InChIKey is SGYWIVNEEWZYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3.ClH/c16-14-3-1-12(7-10(14)5-6-18)17-9-11-8-13(19)2-4-15(11)20;/h1-4,7-8,17-20H,5-6,9,16H2;1H.
What are the key properties of 2-[[4-amino-3-(2-hydroxyethyl)anilino]methyl]benzene-1,4-diol;hydrochloride?
2-[[4-amino-3-(2-hydroxyethyl)anilino]methyl]benzene-1,4-diol;hydrochloride has a molecular weight of 310.78 g/mol, XLogP of 2.25, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-3-(2-hydroxyethyl)anilino]methyl]benzene-1,4-diol;hydrochloride is sourced from PubChem (CID 23437239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).