2-[4-[(benzylamino)methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide

C21H27BrN2O3 — CID 1017338

IUPAC2-[4-[(benzylamino)methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide
SMILESCOc1cc(CNCc2ccccc2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C21H27BrN2O3/c1-21(2,3)24-19(25)14-27-20-17(22)10-16(11-18(20)26-4)13-23-12-15-8-6-5-7-9-15/h5-11,23H,12-14H2,1-4H3,(H,24,25)
InChIKeyYZNVTJOYRNAGLJ-UHFFFAOYSA-N
MW435.36 g/mol
LogP4.04
Rot. Bonds8

About 2-[4-[(benzylamino)methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide

2-[4-[(benzylamino)methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide (PubChem CID 1017338) has the molecular formula C21H27BrN2O3 and a molecular weight of 435.36 g/mol. Its IUPAC name is 2-[4-[(benzylamino)methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[4-[(benzylamino)methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide
PubChem CID1017338
Molecular FormulaC21H27BrN2O3
Molecular Weight435.36 g/mol
Exact Mass434.12
IUPAC Name2-[4-[(benzylamino)methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide
SMILESCOc1cc(CNCc2ccccc2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C21H27BrN2O3/c1-21(2,3)24-19(25)14-27-20-17(22)10-16(11-18(20)26-4)13-23-12-15-8-6-5-7-9-15/h5-11,23H,12-14H2,1-4H3,(H,24,25)
InChIKeyYZNVTJOYRNAGLJ-UHFFFAOYSA-N
XLogP4.04
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(benzylamino)methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoate
CID 1017341
2-[2-bromo-4-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-methylacetamide
CID 63056313
2-[2-bromo-4-(ethylaminomethyl)-6-methoxyphenoxy]-N-ethylacetamide
CID 43622324
2-[2-[(benzylamino)methyl]-4-bromophenoxy]-N-tert-butylacetamide
CID 17053851
4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylamino]benzoic acid
CID 1017387
4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 17295691
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 4716491
2-[2-bromo-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenoxy]-N-phenylacetamide
CID 169386318
2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-(2-methylbutan-2-yl)acetamide
CID 61486376
2-[1-[(benzylamino)methyl]naphthalen-2-yl]oxy-N-tert-butylacetamide
CID 17053617
N-tert-butyl-2-(2-methoxyphenoxy)acetamide
CID 922262
2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 43622304

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(benzylamino)methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[4-[(benzylamino)methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide (CID 1017338) is 2-[4-[(benzylamino)methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[4-[(benzylamino)methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[4-[(benzylamino)methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide is COc1cc(CNCc2ccccc2)cc(Br)c1OCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[4-[(benzylamino)methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide?
The InChIKey is YZNVTJOYRNAGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O3/c1-21(2,3)24-19(25)14-27-20-17(22)10-16(11-18(20)26-4)13-23-12-15-8-6-5-7-9-15/h5-11,23H,12-14H2,1-4H3,(H,24,25).
What are the key properties of 2-[4-[(benzylamino)methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide?
2-[4-[(benzylamino)methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide has a molecular weight of 435.36 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(benzylamino)methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 1017338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).