2-[(3-bromo-4-chlorophenyl)methylamino]-N-(2-methoxyethyl)acetamide

C12H16BrClN2O2 — CID 112555040

IUPAC2-[(3-bromo-4-chlorophenyl)methylamino]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CNCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H16BrClN2O2/c1-18-5-4-16-12(17)8-15-7-9-2-3-11(14)10(13)6-9/h2-3,6,15H,4-5,7-8H2,1H3,(H,16,17)
InChIKeySRKMGLMYYPSZPD-UHFFFAOYSA-N
MW335.63 g/mol
LogP1.95
Rot. Bonds7

About 2-[(3-bromo-4-chlorophenyl)methylamino]-N-(2-methoxyethyl)acetamide

2-[(3-bromo-4-chlorophenyl)methylamino]-N-(2-methoxyethyl)acetamide (PubChem CID 112555040) has the molecular formula C12H16BrClN2O2 and a molecular weight of 335.63 g/mol. Its IUPAC name is 2-[(3-bromo-4-chlorophenyl)methylamino]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(3-bromo-4-chlorophenyl)methylamino]-N-(2-methoxyethyl)acetamide
PubChem CID112555040
Molecular FormulaC12H16BrClN2O2
Molecular Weight335.63 g/mol
Exact Mass334.01
IUPAC Name2-[(3-bromo-4-chlorophenyl)methylamino]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CNCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H16BrClN2O2/c1-18-5-4-16-12(17)8-15-7-9-2-3-11(14)10(13)6-9/h2-3,6,15H,4-5,7-8H2,1H3,(H,16,17)
InChIKeySRKMGLMYYPSZPD-UHFFFAOYSA-N
XLogP1.95
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.63
LogP ≤ 51.95
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

2-[(3-bromo-4-methylphenyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 115875961
N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107998990
2-[(3,5-dichlorophenyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 112685455
2-(2,3-dihydro-1H-inden-5-ylmethylamino)-N-(2-methoxyethyl)acetamide
CID 112695615
2-(benzylamino)-N-(2-methoxyethyl)acetamide
CID 54813572
2-[4-[[[2-(2-methoxyethylamino)-2-oxoethyl]amino]methyl]phenyl]acetic acid
CID 103263896
methyl 2-fluoro-4-[[[2-(2-methoxyethylamino)-2-oxoethyl]amino]methyl]benzoate
CID 106700421
N-(2-methoxyethyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]acetamide
CID 115575340
2-[(3-cyano-4-methoxyphenyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 115651742
N-(2-methoxyethyl)-2-[(4-nitrophenyl)methylamino]acetamide
CID 60691812
2-[(3-bromo-4-hydroxyphenyl)methylamino]-N-propylacetamide
CID 60657940
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-chlorophenyl)methylamino]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(3-bromo-4-chlorophenyl)methylamino]-N-(2-methoxyethyl)acetamide (CID 112555040) is 2-[(3-bromo-4-chlorophenyl)methylamino]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(3-bromo-4-chlorophenyl)methylamino]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(3-bromo-4-chlorophenyl)methylamino]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CNCc1ccc(Cl)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-chlorophenyl)methylamino]-N-(2-methoxyethyl)acetamide?
The InChIKey is SRKMGLMYYPSZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O2/c1-18-5-4-16-12(17)8-15-7-9-2-3-11(14)10(13)6-9/h2-3,6,15H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[(3-bromo-4-chlorophenyl)methylamino]-N-(2-methoxyethyl)acetamide?
2-[(3-bromo-4-chlorophenyl)methylamino]-N-(2-methoxyethyl)acetamide has a molecular weight of 335.63 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-chlorophenyl)methylamino]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 112555040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).