4-(2-bromo-4-propan-2-ylphenoxy)-N-(3-chlorophenyl)butanamide

C19H21BrClNO2 — CID 19206243

IUPAC4-(2-bromo-4-propan-2-ylphenoxy)-N-(3-chlorophenyl)butanamide
SMILESCC(C)c1ccc(OCCCC(=O)Nc2cccc(Cl)c2)c(Br)c1
InChIInChI=1S/C19H21BrClNO2/c1-13(2)14-8-9-18(17(20)11-14)24-10-4-7-19(23)22-16-6-3-5-15(21)12-16/h3,5-6,8-9,11-13H,4,7,10H2,1-2H3,(H,22,23)
InChIKeyJSHGRHCLJJLNAN-UHFFFAOYSA-N
MW410.74 g/mol
LogP6.02
Rot. Bonds7

About 4-(2-bromo-4-propan-2-ylphenoxy)-N-(3-chlorophenyl)butanamide

4-(2-bromo-4-propan-2-ylphenoxy)-N-(3-chlorophenyl)butanamide (PubChem CID 19206243) has the molecular formula C19H21BrClNO2 and a molecular weight of 410.74 g/mol. Its IUPAC name is 4-(2-bromo-4-propan-2-ylphenoxy)-N-(3-chlorophenyl)butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-propan-2-ylphenoxy)-N-(3-chlorophenyl)butanamide
PubChem CID19206243
Molecular FormulaC19H21BrClNO2
Molecular Weight410.74 g/mol
Exact Mass409.04
IUPAC Name4-(2-bromo-4-propan-2-ylphenoxy)-N-(3-chlorophenyl)butanamide
SMILESCC(C)c1ccc(OCCCC(=O)Nc2cccc(Cl)c2)c(Br)c1
InChIInChI=1S/C19H21BrClNO2/c1-13(2)14-8-9-18(17(20)11-14)24-10-4-7-19(23)22-16-6-3-5-15(21)12-16/h3,5-6,8-9,11-13H,4,7,10H2,1-2H3,(H,22,23)
InChIKeyJSHGRHCLJJLNAN-UHFFFAOYSA-N
XLogP6.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.74
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,5-dichlorophenyl)butanamide
CID 19206246
methyl 3-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 19206221
N-(3-chlorophenyl)-4-(4-propan-2-ylphenoxy)butanamide
CID 19207322
4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide
CID 19206218
4-(2-bromo-4-propan-2-ylphenoxy)-N-(5-chloro-2-methylphenyl)butanamide
CID 19206295
N-(4-acetylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide
CID 19206321
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methoxyphenyl)butanamide
CID 19206206
N-(2-bromophenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide
CID 19206365
4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(diethylamino)phenyl]butanamide
CID 19206319
N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide
CID 3329498
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-pentoxyphenyl)butanamide
CID 19206216
4-(2-bromo-4-propan-2-ylphenoxy)-N-(2-methyl-6-propan-2-ylphenyl)butanamide
CID 19206202

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-propan-2-ylphenoxy)-N-(3-chlorophenyl)butanamide?
The IUPAC name of 4-(2-bromo-4-propan-2-ylphenoxy)-N-(3-chlorophenyl)butanamide (CID 19206243) is 4-(2-bromo-4-propan-2-ylphenoxy)-N-(3-chlorophenyl)butanamide.
What is the SMILES notation for 4-(2-bromo-4-propan-2-ylphenoxy)-N-(3-chlorophenyl)butanamide?
The canonical SMILES for 4-(2-bromo-4-propan-2-ylphenoxy)-N-(3-chlorophenyl)butanamide is CC(C)c1ccc(OCCCC(=O)Nc2cccc(Cl)c2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-propan-2-ylphenoxy)-N-(3-chlorophenyl)butanamide?
The InChIKey is JSHGRHCLJJLNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClNO2/c1-13(2)14-8-9-18(17(20)11-14)24-10-4-7-19(23)22-16-6-3-5-15(21)12-16/h3,5-6,8-9,11-13H,4,7,10H2,1-2H3,(H,22,23).
What are the key properties of 4-(2-bromo-4-propan-2-ylphenoxy)-N-(3-chlorophenyl)butanamide?
4-(2-bromo-4-propan-2-ylphenoxy)-N-(3-chlorophenyl)butanamide has a molecular weight of 410.74 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-propan-2-ylphenoxy)-N-(3-chlorophenyl)butanamide is sourced from PubChem (CID 19206243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).