2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetamide

C13H19BrN2O2 — CID 112620264

IUPAC2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetamide
SMILESCCCNCc1cc(Br)cc(C)c1OCC(N)=O
InChIInChI=1S/C13H19BrN2O2/c1-3-4-16-7-10-6-11(14)5-9(2)13(10)18-8-12(15)17/h5-6,16H,3-4,7-8H2,1-2H3,(H2,15,17)
InChIKeyWMJJIZQTCJSZID-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.12
Rot. Bonds7

About 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetamide

2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetamide (PubChem CID 112620264) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetamide
PubChem CID112620264
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetamide
SMILESCCCNCc1cc(Br)cc(C)c1OCC(N)=O
InChIInChI=1S/C13H19BrN2O2/c1-3-4-16-7-10-6-11(14)5-9(2)13(10)18-8-12(15)17/h5-6,16H,3-4,7-8H2,1-2H3,(H2,15,17)
InChIKeyWMJJIZQTCJSZID-UHFFFAOYSA-N
XLogP2.12
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetate
CID 115961358
2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17053780
N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 112620303
2-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]-N-propan-2-ylacetamide
CID 115961183
2-[2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]ethoxy]ethanol
CID 115961322
N-[[5-bromo-3-methyl-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106450661
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]-N-ethylacetamide
CID 115961792
2-[5-bromo-2-ethoxy-4-(propylaminomethyl)phenoxy]acetamide
CID 2240591
N-[[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]-2-methoxyethanamine
CID 115961747
2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]-N-pentan-2-ylacetamide
CID 115961086
N-[[5-bromo-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methylphenyl]methyl]ethanamine
CID 112620249
N-[[5-bromo-3-methyl-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
CID 115961325

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetamide?
The IUPAC name of 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetamide (CID 112620264) is 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetamide.
What is the SMILES notation for 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetamide?
The canonical SMILES for 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetamide is CCCNCc1cc(Br)cc(C)c1OCC(N)=O.
What is the InChIKey of 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetamide?
The InChIKey is WMJJIZQTCJSZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-3-4-16-7-10-6-11(14)5-9(2)13(10)18-8-12(15)17/h5-6,16H,3-4,7-8H2,1-2H3,(H2,15,17).
What are the key properties of 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetamide?
2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetamide has a molecular weight of 315.21 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetamide is sourced from PubChem (CID 112620264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).