N-(4-bromo-2-methylphenyl)-4-phenoxybutanamide

C17H18BrNO2 — CID 2289740

IUPACN-(4-bromo-2-methylphenyl)-4-phenoxybutanamide
SMILESCc1cc(Br)ccc1NC(=O)CCCOc1ccccc1
InChIInChI=1S/C17H18BrNO2/c1-13-12-14(18)9-10-16(13)19-17(20)8-5-11-21-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,19,20)
InChIKeyOFOOOCUVGYIZFT-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.56
Rot. Bonds6

About N-(4-bromo-2-methylphenyl)-4-phenoxybutanamide

N-(4-bromo-2-methylphenyl)-4-phenoxybutanamide (PubChem CID 2289740) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-4-phenoxybutanamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-4-phenoxybutanamide
PubChem CID2289740
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC NameN-(4-bromo-2-methylphenyl)-4-phenoxybutanamide
SMILESCc1cc(Br)ccc1NC(=O)CCCOc1ccccc1
InChIInChI=1S/C17H18BrNO2/c1-13-12-14(18)9-10-16(13)19-17(20)8-5-11-21-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,19,20)
InChIKeyOFOOOCUVGYIZFT-UHFFFAOYSA-N
XLogP4.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.56
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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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-4-phenoxybutanamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-4-phenoxybutanamide (CID 2289740) is N-(4-bromo-2-methylphenyl)-4-phenoxybutanamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-4-phenoxybutanamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-4-phenoxybutanamide is Cc1cc(Br)ccc1NC(=O)CCCOc1ccccc1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-4-phenoxybutanamide?
The InChIKey is OFOOOCUVGYIZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-13-12-14(18)9-10-16(13)19-17(20)8-5-11-21-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,19,20).
What are the key properties of N-(4-bromo-2-methylphenyl)-4-phenoxybutanamide?
N-(4-bromo-2-methylphenyl)-4-phenoxybutanamide has a molecular weight of 348.24 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-4-phenoxybutanamide is sourced from PubChem (CID 2289740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).