2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride

C16H26BrClN2O3 — CID 17053956

IUPAC2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride
SMILESCOCCNCc1cc(Br)ccc1OCC(=O)NC(C)(C)C.Cl
InChIInChI=1S/C16H25BrN2O3.ClH/c1-16(2,3)19-15(20)11-22-14-6-5-13(17)9-12(14)10-18-7-8-21-4;/h5-6,9,18H,7-8,10-11H2,1-4H3,(H,19,20);1H
InChIKeyWNLIJIAJPGHCBX-UHFFFAOYSA-N
MW409.75 g/mol
LogP2.90
Rot. Bonds8

About 2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride

2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride (PubChem CID 17053956) has the molecular formula C16H26BrClN2O3 and a molecular weight of 409.75 g/mol. Its IUPAC name is 2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride
PubChem CID17053956
Molecular FormulaC16H26BrClN2O3
Molecular Weight409.75 g/mol
Exact Mass408.08
IUPAC Name2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride
SMILESCOCCNCc1cc(Br)ccc1OCC(=O)NC(C)(C)C.Cl
InChIInChI=1S/C16H25BrN2O3.ClH/c1-16(2,3)19-15(20)11-22-14-6-5-13(17)9-12(14)10-18-7-8-21-4;/h5-6,9,18H,7-8,10-11H2,1-4H3,(H,19,20);1H
InChIKeyWNLIJIAJPGHCBX-UHFFFAOYSA-N
XLogP2.90
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.75
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]-N-tert-butylacetamide
CID 17053945
2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-propan-2-ylacetamide
CID 63056502
2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-carbamoylacetamide
CID 63056501
2-[4-bromo-2-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-tert-butylacetamide
CID 17053929
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-methoxyethylamino)methyl]phenoxy]-N-prop-2-enylacetamide
CID 63058368
2-[4-bromo-2-[(cycloheptylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride
CID 17053952
2-[5-bromo-2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66535097
2-(4-bromo-2-chlorophenoxy)-N-tert-butylacetamide
CID 885602
2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17053780

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride?
The IUPAC name of 2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride (CID 17053956) is 2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride.
What is the SMILES notation for 2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride?
The canonical SMILES for 2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride is COCCNCc1cc(Br)ccc1OCC(=O)NC(C)(C)C.Cl.
What is the InChIKey of 2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride?
The InChIKey is WNLIJIAJPGHCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O3.ClH/c1-16(2,3)19-15(20)11-22-14-6-5-13(17)9-12(14)10-18-7-8-21-4;/h5-6,9,18H,7-8,10-11H2,1-4H3,(H,19,20);1H.
What are the key properties of 2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride?
2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride has a molecular weight of 409.75 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride is sourced from PubChem (CID 17053956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).