2-(4-bromo-3-methoxyanilino)-N-butylacetamide

C13H19BrN2O2 — CID 79493403

IUPAC2-(4-bromo-3-methoxyanilino)-N-butylacetamide
SMILESCCCCNC(=O)CNc1ccc(Br)c(OC)c1
InChIInChI=1S/C13H19BrN2O2/c1-3-4-7-15-13(17)9-16-10-5-6-11(14)12(8-10)18-2/h5-6,8,16H,3-4,7,9H2,1-2H3,(H,15,17)
InChIKeyNUUXPFQOHCLDGB-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.79
Rot. Bonds7

About 2-(4-bromo-3-methoxyanilino)-N-butylacetamide

2-(4-bromo-3-methoxyanilino)-N-butylacetamide (PubChem CID 79493403) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-(4-bromo-3-methoxyanilino)-N-butylacetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methoxyanilino)-N-butylacetamide
PubChem CID79493403
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name2-(4-bromo-3-methoxyanilino)-N-butylacetamide
SMILESCCCCNC(=O)CNc1ccc(Br)c(OC)c1
InChIInChI=1S/C13H19BrN2O2/c1-3-4-7-15-13(17)9-16-10-5-6-11(14)12(8-10)18-2/h5-6,8,16H,3-4,7,9H2,1-2H3,(H,15,17)
InChIKeyNUUXPFQOHCLDGB-UHFFFAOYSA-N
XLogP2.79
TPSA50.36 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 ≤ 52.79
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-(4-bromo-3-fluoroanilino)-N-butylacetamide
CID 65437727
N-butyl-2-(3,4-diethoxyanilino)acetamide
CID 60672654
2-(4-bromo-3-methoxyanilino)acetic acid
CID 82868181
2-(4-bromoanilino)-N-butylacetamide
CID 39385109
2-(4-bromo-3-methoxyanilino)-N-carbamoylacetamide
CID 79493197
N-pentyl-2-(3,4,5-trimethoxyanilino)acetamide
CID 109006089
N-butyl-2-(3,5-dimethoxyanilino)acetamide
CID 32913276
N-(4-bromo-3-methoxyphenyl)-2-(3-methoxyanilino)acetamide
CID 90177361
3-(4-bromo-3-methoxyanilino)propan-1-ol
CID 80526981
N-butyl-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide
CID 60703977
2-(3-chloro-4-methoxyanilino)-N-(3-methoxypropyl)acetamide
CID 54819347
2-(4-bromo-3-methylanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 9099482

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methoxyanilino)-N-butylacetamide?
The IUPAC name of 2-(4-bromo-3-methoxyanilino)-N-butylacetamide (CID 79493403) is 2-(4-bromo-3-methoxyanilino)-N-butylacetamide.
What is the SMILES notation for 2-(4-bromo-3-methoxyanilino)-N-butylacetamide?
The canonical SMILES for 2-(4-bromo-3-methoxyanilino)-N-butylacetamide is CCCCNC(=O)CNc1ccc(Br)c(OC)c1.
What is the InChIKey of 2-(4-bromo-3-methoxyanilino)-N-butylacetamide?
The InChIKey is NUUXPFQOHCLDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-3-4-7-15-13(17)9-16-10-5-6-11(14)12(8-10)18-2/h5-6,8,16H,3-4,7,9H2,1-2H3,(H,15,17).
What are the key properties of 2-(4-bromo-3-methoxyanilino)-N-butylacetamide?
2-(4-bromo-3-methoxyanilino)-N-butylacetamide has a molecular weight of 315.21 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methoxyanilino)-N-butylacetamide is sourced from PubChem (CID 79493403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).