2-bromo-N-[4-[4-(3-methylbutoxy)anilino]phenyl]acetamide

C19H23BrN2O2 — CID 24832146

IUPAC2-bromo-N-[4-[4-(3-methylbutoxy)anilino]phenyl]acetamide
SMILESCC(C)CCOc1ccc(Nc2ccc(NC(=O)CBr)cc2)cc1
InChIInChI=1S/C19H23BrN2O2/c1-14(2)11-12-24-18-9-7-16(8-10-18)21-15-3-5-17(6-4-15)22-19(23)13-20/h3-10,14,21H,11-13H2,1-2H3,(H,22,23)
InChIKeySDXOOGJZVZFFGH-UHFFFAOYSA-N
MW391.31 g/mol
LogP5.19
Rot. Bonds8

About 2-bromo-N-[4-[4-(3-methylbutoxy)anilino]phenyl]acetamide

2-bromo-N-[4-[4-(3-methylbutoxy)anilino]phenyl]acetamide (PubChem CID 24832146) has the molecular formula C19H23BrN2O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is 2-bromo-N-[4-[4-(3-methylbutoxy)anilino]phenyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[4-[4-(3-methylbutoxy)anilino]phenyl]acetamide
PubChem CID24832146
Molecular FormulaC19H23BrN2O2
Molecular Weight391.31 g/mol
Exact Mass390.09
IUPAC Name2-bromo-N-[4-[4-(3-methylbutoxy)anilino]phenyl]acetamide
SMILESCC(C)CCOc1ccc(Nc2ccc(NC(=O)CBr)cc2)cc1
InChIInChI=1S/C19H23BrN2O2/c1-14(2)11-12-24-18-9-7-16(8-10-18)21-15-3-5-17(6-4-15)22-19(23)13-20/h3-10,14,21H,11-13H2,1-2H3,(H,22,23)
InChIKeySDXOOGJZVZFFGH-UHFFFAOYSA-N
XLogP5.19
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.31
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(3-methylbutoxy)anilino]-3-oxopropanoate
CID 28638022
2-(4-methoxyphenoxy)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 4949852
N-(4-anilinophenyl)-4-(3-methylbutoxy)benzamide
CID 4948110
2-(3,5-dimethylanilino)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 54813449
N-[4-(3-methylbutoxy)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 4949733
2-(4-aminophenyl)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 54795816
N-[4-(3-methylbutoxy)phenyl]-2-(4-propoxyanilino)acetamide
CID 54820417
2-(4-butoxyanilino)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 54820391
2-methyl-N-[4-[[2-[4-(3-methylbutoxy)anilino]-2-oxoethyl]amino]phenyl]propanamide
CID 54830470
2-methoxyethyl 4-[4-(3-methylbutoxy)anilino]-4-oxobutanoate
CID 17339142
2-(2,6-dimethylphenoxy)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 4949731
3-amino-2-methyl-N-[4-(3-methylbutoxy)phenyl]butanamide
CID 120501367

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[4-(3-methylbutoxy)anilino]phenyl]acetamide?
The IUPAC name of 2-bromo-N-[4-[4-(3-methylbutoxy)anilino]phenyl]acetamide (CID 24832146) is 2-bromo-N-[4-[4-(3-methylbutoxy)anilino]phenyl]acetamide.
What is the SMILES notation for 2-bromo-N-[4-[4-(3-methylbutoxy)anilino]phenyl]acetamide?
The canonical SMILES for 2-bromo-N-[4-[4-(3-methylbutoxy)anilino]phenyl]acetamide is CC(C)CCOc1ccc(Nc2ccc(NC(=O)CBr)cc2)cc1.
What is the InChIKey of 2-bromo-N-[4-[4-(3-methylbutoxy)anilino]phenyl]acetamide?
The InChIKey is SDXOOGJZVZFFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O2/c1-14(2)11-12-24-18-9-7-16(8-10-18)21-15-3-5-17(6-4-15)22-19(23)13-20/h3-10,14,21H,11-13H2,1-2H3,(H,22,23).
What are the key properties of 2-bromo-N-[4-[4-(3-methylbutoxy)anilino]phenyl]acetamide?
2-bromo-N-[4-[4-(3-methylbutoxy)anilino]phenyl]acetamide has a molecular weight of 391.31 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[4-(3-methylbutoxy)anilino]phenyl]acetamide is sourced from PubChem (CID 24832146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).