2-[4-chloro-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]acetamide;dihydrochloride

C13H22Cl3N3O3 — CID 17054063

IUPAC2-[4-chloro-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]acetamide;dihydrochloride
SMILESCl.Cl.NC(=O)COc1ccc(Cl)cc1CNCCNCCO
InChIInChI=1S/C13H20ClN3O3.2ClH/c14-11-1-2-12(20-9-13(15)19)10(7-11)8-17-4-3-16-5-6-18;;/h1-2,7,16-18H,3-6,8-9H2,(H2,15,19);2*1H
InChIKeyXIGPJXIFWSGIJJ-UHFFFAOYSA-N
MW374.70 g/mol
LogP0.72
Rot. Bonds10

About 2-[4-chloro-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]acetamide;dihydrochloride

2-[4-chloro-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]acetamide;dihydrochloride (PubChem CID 17054063) has the molecular formula C13H22Cl3N3O3 and a molecular weight of 374.70 g/mol. Its IUPAC name is 2-[4-chloro-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-[4-chloro-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]acetamide;dihydrochloride
PubChem CID17054063
Molecular FormulaC13H22Cl3N3O3
Molecular Weight374.70 g/mol
Exact Mass373.07
IUPAC Name2-[4-chloro-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]acetamide;dihydrochloride
SMILESCl.Cl.NC(=O)COc1ccc(Cl)cc1CNCCNCCO
InChIInChI=1S/C13H20ClN3O3.2ClH/c14-11-1-2-12(20-9-13(15)19)10(7-11)8-17-4-3-16-5-6-18;;/h1-2,7,16-18H,3-6,8-9H2,(H2,15,19);2*1H
InChIKeyXIGPJXIFWSGIJJ-UHFFFAOYSA-N
XLogP0.72
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.70
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-2-[(2-hydroxyethylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053988
2-[4-chloro-2-[(pentylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17054022
2-[4-chloro-2-[[2-(4-fluorophenyl)ethylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17054047
2-[4-chloro-2-[(2-morpholin-4-ylethylamino)methyl]phenoxy]acetamide
CID 6471305
2-[2-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol
CID 4720990
2-[4-chloro-2-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide
CID 17054003
2-[4-chloro-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]acetamide
CID 17053993
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]ethanol
CID 43424974
methyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]acetate
CID 63058240
4-chloro-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenol
CID 139241738
2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17053780
2-(5-chloro-2-methylphenoxy)acetamide
CID 65439903

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]acetamide;dihydrochloride?
The IUPAC name of 2-[4-chloro-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]acetamide;dihydrochloride (CID 17054063) is 2-[4-chloro-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]acetamide;dihydrochloride.
What is the SMILES notation for 2-[4-chloro-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]acetamide;dihydrochloride?
The canonical SMILES for 2-[4-chloro-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]acetamide;dihydrochloride is Cl.Cl.NC(=O)COc1ccc(Cl)cc1CNCCNCCO.
What is the InChIKey of 2-[4-chloro-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]acetamide;dihydrochloride?
The InChIKey is XIGPJXIFWSGIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O3.2ClH/c14-11-1-2-12(20-9-13(15)19)10(7-11)8-17-4-3-16-5-6-18;;/h1-2,7,16-18H,3-6,8-9H2,(H2,15,19);2*1H.
What are the key properties of 2-[4-chloro-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]acetamide;dihydrochloride?
2-[4-chloro-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]acetamide;dihydrochloride has a molecular weight of 374.70 g/mol, XLogP of 0.72, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]acetamide;dihydrochloride is sourced from PubChem (CID 17054063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).