2-[4-bromo-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]-N-tert-butylacetamide

C17H28BrN3O3 — CID 17053945

IUPAC2-[4-bromo-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)COc1ccc(Br)cc1CNCCNCCO
InChIInChI=1S/C17H28BrN3O3/c1-17(2,3)21-16(23)12-24-15-5-4-14(18)10-13(15)11-20-7-6-19-8-9-22/h4-5,10,19-20,22H,6-9,11-12H2,1-3H3,(H,21,23)
InChIKeyBFKBYOVADVNNLQ-UHFFFAOYSA-N
MW402.33 g/mol
LogP1.41
Rot. Bonds10

About 2-[4-bromo-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]-N-tert-butylacetamide

2-[4-bromo-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]-N-tert-butylacetamide (PubChem CID 17053945) has the molecular formula C17H28BrN3O3 and a molecular weight of 402.33 g/mol. Its IUPAC name is 2-[4-bromo-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]-N-tert-butylacetamide
PubChem CID17053945
Molecular FormulaC17H28BrN3O3
Molecular Weight402.33 g/mol
Exact Mass401.13
IUPAC Name2-[4-bromo-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)COc1ccc(Br)cc1CNCCNCCO
InChIInChI=1S/C17H28BrN3O3/c1-17(2,3)21-16(23)12-24-15-5-4-14(18)10-13(15)11-20-7-6-19-8-9-22/h4-5,10,19-20,22H,6-9,11-12H2,1-3H3,(H,21,23)
InChIKeyBFKBYOVADVNNLQ-UHFFFAOYSA-N
XLogP1.41
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 51.41
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-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 17053957
2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride
CID 17053956
2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 17053907
2-[2-[(benzylamino)methyl]-4-bromophenoxy]-N-tert-butylacetamide
CID 17053851
2-[4-bromo-2-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-tert-butylacetamide
CID 17053929
2-[4-bromo-2-[(cycloheptylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride
CID 17053952
2-(4-bromo-2-chlorophenoxy)-N-tert-butylacetamide
CID 885602
N-tert-butyl-2-[4-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]acetamide;dihydrochloride
CID 17295535
2-[[5-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methylamino]ethanol
CID 39317876
N-tert-butyl-2-[2-ethoxy-4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]acetamide;dihydrochloride
CID 17214182
2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17053780
2-[2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol
CID 4720668

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[4-bromo-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]-N-tert-butylacetamide (CID 17053945) is 2-[4-bromo-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[4-bromo-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[4-bromo-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]-N-tert-butylacetamide is CC(C)(C)NC(=O)COc1ccc(Br)cc1CNCCNCCO.
What is the InChIKey of 2-[4-bromo-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]-N-tert-butylacetamide?
The InChIKey is BFKBYOVADVNNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN3O3/c1-17(2,3)21-16(23)12-24-15-5-4-14(18)10-13(15)11-20-7-6-19-8-9-22/h4-5,10,19-20,22H,6-9,11-12H2,1-3H3,(H,21,23).
What are the key properties of 2-[4-bromo-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]-N-tert-butylacetamide?
2-[4-bromo-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]-N-tert-butylacetamide has a molecular weight of 402.33 g/mol, XLogP of 1.41, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 17053945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).