2-[2-[(benzylamino)methyl]-4-bromophenoxy]-N-tert-butylacetamide

C20H25BrN2O2 — CID 17053851

IUPAC2-[2-[(benzylamino)methyl]-4-bromophenoxy]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)COc1ccc(Br)cc1CNCc1ccccc1
InChIInChI=1S/C20H25BrN2O2/c1-20(2,3)23-19(24)14-25-18-10-9-17(21)11-16(18)13-22-12-15-7-5-4-6-8-15/h4-11,22H,12-14H2,1-3H3,(H,23,24)
InChIKeySZPQBZMHWCSXTM-UHFFFAOYSA-N
MW405.34 g/mol
LogP4.03
Rot. Bonds7

About 2-[2-[(benzylamino)methyl]-4-bromophenoxy]-N-tert-butylacetamide

2-[2-[(benzylamino)methyl]-4-bromophenoxy]-N-tert-butylacetamide (PubChem CID 17053851) has the molecular formula C20H25BrN2O2 and a molecular weight of 405.34 g/mol. Its IUPAC name is 2-[2-[(benzylamino)methyl]-4-bromophenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[2-[(benzylamino)methyl]-4-bromophenoxy]-N-tert-butylacetamide
PubChem CID17053851
Molecular FormulaC20H25BrN2O2
Molecular Weight405.34 g/mol
Exact Mass404.11
IUPAC Name2-[2-[(benzylamino)methyl]-4-bromophenoxy]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)COc1ccc(Br)cc1CNCc1ccccc1
InChIInChI=1S/C20H25BrN2O2/c1-20(2,3)23-19(24)14-25-18-10-9-17(21)11-16(18)13-22-12-15-7-5-4-6-8-15/h4-11,22H,12-14H2,1-3H3,(H,23,24)
InChIKeySZPQBZMHWCSXTM-UHFFFAOYSA-N
XLogP4.03
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(benzylamino)methyl]-4-chlorophenoxy]-N-tert-butylacetamide;hydrochloride
CID 17054094
2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 17053907
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-tert-butylacetamide;hydrochloride
CID 17053956
2-[4-bromo-2-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-tert-butylacetamide
CID 17053929
N-tert-butyl-2-[2-[[(4-fluorophenyl)methylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17053242
2-[1-[(benzylamino)methyl]naphthalen-2-yl]oxy-N-tert-butylacetamide
CID 17053617
2-[4-[(benzylamino)methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide
CID 1017338
2-[4-bromo-2-[(cycloheptylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride
CID 17053952
2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide
CID 7027059
N-tert-butyl-2-[2-[(2-phenylethylamino)methyl]phenoxy]acetamide
CID 17053191

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(benzylamino)methyl]-4-bromophenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[2-[(benzylamino)methyl]-4-bromophenoxy]-N-tert-butylacetamide (CID 17053851) is 2-[2-[(benzylamino)methyl]-4-bromophenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[2-[(benzylamino)methyl]-4-bromophenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[2-[(benzylamino)methyl]-4-bromophenoxy]-N-tert-butylacetamide is CC(C)(C)NC(=O)COc1ccc(Br)cc1CNCc1ccccc1.
What is the InChIKey of 2-[2-[(benzylamino)methyl]-4-bromophenoxy]-N-tert-butylacetamide?
The InChIKey is SZPQBZMHWCSXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O2/c1-20(2,3)23-19(24)14-25-18-10-9-17(21)11-16(18)13-22-12-15-7-5-4-6-8-15/h4-11,22H,12-14H2,1-3H3,(H,23,24).
What are the key properties of 2-[2-[(benzylamino)methyl]-4-bromophenoxy]-N-tert-butylacetamide?
2-[2-[(benzylamino)methyl]-4-bromophenoxy]-N-tert-butylacetamide has a molecular weight of 405.34 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(benzylamino)methyl]-4-bromophenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 17053851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).