2-[5-bromo-4-(butylaminomethyl)-2-methoxyphenoxy]-N-tert-butylacetamide

C18H29BrN2O3 — CID 66534557

IUPAC2-[5-bromo-4-(butylaminomethyl)-2-methoxyphenoxy]-N-tert-butylacetamide
SMILESCCCCNCc1cc(OC)c(OCC(=O)NC(C)(C)C)cc1Br
InChIInChI=1S/C18H29BrN2O3/c1-6-7-8-20-11-13-9-15(23-5)16(10-14(13)19)24-12-17(22)21-18(2,3)4/h9-10,20H,6-8,11-12H2,1-5H3,(H,21,22)
InChIKeyLRZCWISGSRXIJT-UHFFFAOYSA-N
MW401.35 g/mol
LogP3.64
Rot. Bonds9

About 2-[5-bromo-4-(butylaminomethyl)-2-methoxyphenoxy]-N-tert-butylacetamide

2-[5-bromo-4-(butylaminomethyl)-2-methoxyphenoxy]-N-tert-butylacetamide (PubChem CID 66534557) has the molecular formula C18H29BrN2O3 and a molecular weight of 401.35 g/mol. Its IUPAC name is 2-[5-bromo-4-(butylaminomethyl)-2-methoxyphenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[5-bromo-4-(butylaminomethyl)-2-methoxyphenoxy]-N-tert-butylacetamide
PubChem CID66534557
Molecular FormulaC18H29BrN2O3
Molecular Weight401.35 g/mol
Exact Mass400.14
IUPAC Name2-[5-bromo-4-(butylaminomethyl)-2-methoxyphenoxy]-N-tert-butylacetamide
SMILESCCCCNCc1cc(OC)c(OCC(=O)NC(C)(C)C)cc1Br
InChIInChI=1S/C18H29BrN2O3/c1-6-7-8-20-11-13-9-15(23-5)16(10-14(13)19)24-12-17(22)21-18(2,3)4/h9-10,20H,6-8,11-12H2,1-5H3,(H,21,22)
InChIKeyLRZCWISGSRXIJT-UHFFFAOYSA-N
XLogP3.64
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 53.64
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-[5-bromo-2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66535097
N-tert-butyl-2-[5-chloro-2-methoxy-4-[(octylamino)methyl]phenoxy]acetamide
CID 66529702
2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66538130
2-[4-(anilinomethyl)-5-bromo-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544717
2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66534489
N-tert-butyl-2-[4-(butylaminomethyl)-5-chloro-2-ethoxyphenoxy]acetamide
CID 66531408
2-[5-bromo-4-[(furan-2-ylmethylamino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66535022
2-[5-bromo-2-methoxy-4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66544445
2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544559
N-tert-butyl-2-[2-(butylaminomethyl)-6-methoxyphenoxy]acetamide
CID 6472728
2-[[2-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66534981
2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]-N-tert-butylacetamide
CID 66529249

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-(butylaminomethyl)-2-methoxyphenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[5-bromo-4-(butylaminomethyl)-2-methoxyphenoxy]-N-tert-butylacetamide (CID 66534557) is 2-[5-bromo-4-(butylaminomethyl)-2-methoxyphenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[5-bromo-4-(butylaminomethyl)-2-methoxyphenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[5-bromo-4-(butylaminomethyl)-2-methoxyphenoxy]-N-tert-butylacetamide is CCCCNCc1cc(OC)c(OCC(=O)NC(C)(C)C)cc1Br.
What is the InChIKey of 2-[5-bromo-4-(butylaminomethyl)-2-methoxyphenoxy]-N-tert-butylacetamide?
The InChIKey is LRZCWISGSRXIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2O3/c1-6-7-8-20-11-13-9-15(23-5)16(10-14(13)19)24-12-17(22)21-18(2,3)4/h9-10,20H,6-8,11-12H2,1-5H3,(H,21,22).
What are the key properties of 2-[5-bromo-4-(butylaminomethyl)-2-methoxyphenoxy]-N-tert-butylacetamide?
2-[5-bromo-4-(butylaminomethyl)-2-methoxyphenoxy]-N-tert-butylacetamide has a molecular weight of 401.35 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-(butylaminomethyl)-2-methoxyphenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 66534557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).