N-(4-bromo-2,2-dimethylbutyl)-1-benzofuran-2-carboxamide

C15H18BrNO2 — CID 106143875

IUPACN-(4-bromo-2,2-dimethylbutyl)-1-benzofuran-2-carboxamide
SMILESCC(C)(CCBr)CNC(=O)c1cc2ccccc2o1
InChIInChI=1S/C15H18BrNO2/c1-15(2,7-8-16)10-17-14(18)13-9-11-5-3-4-6-12(11)19-13/h3-6,9H,7-8,10H2,1-2H3,(H,17,18)
InChIKeyOEEDIALPMXETBJ-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.97
Rot. Bonds5

About N-(4-bromo-2,2-dimethylbutyl)-1-benzofuran-2-carboxamide

N-(4-bromo-2,2-dimethylbutyl)-1-benzofuran-2-carboxamide (PubChem CID 106143875) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is N-(4-bromo-2,2-dimethylbutyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,2-dimethylbutyl)-1-benzofuran-2-carboxamide
PubChem CID106143875
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC NameN-(4-bromo-2,2-dimethylbutyl)-1-benzofuran-2-carboxamide
SMILESCC(C)(CCBr)CNC(=O)c1cc2ccccc2o1
InChIInChI=1S/C15H18BrNO2/c1-15(2,7-8-16)10-17-14(18)13-9-11-5-3-4-6-12(11)19-13/h3-6,9H,7-8,10H2,1-2H3,(H,17,18)
InChIKeyOEEDIALPMXETBJ-UHFFFAOYSA-N
XLogP3.97
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-1-benzofuran-2-carboxamide
CID 71787283
N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-1-benzofuran-2-carboxamide
CID 52907053
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-benzofuran-2-carboxamide
CID 103839648
N-(4-bromo-2-methylbutyl)-1-benzofuran-2-carboxamide
CID 113276116
N-(2-chloropropyl)-1-benzofuran-2-carboxamide
CID 114296217
N-[(2R)-3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-1-benzofuran-2-carboxamide
CID 99872573
N-tert-butyl-1-benzofuran-2-carboxamide
CID 737735
N-(2-methylbutan-2-yl)-1-benzofuran-2-carboxamide
CID 40623926
N-prop-2-ynyl-1-benzofuran-2-carboxamide
CID 60646228
N-(4-hydroxy-2-methylbutan-2-yl)-1-benzofuran-2-carboxamide
CID 115869996
N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-1-benzofuran-2-carboxamide
CID 95367357
N-[2-(2-fluorophenyl)-2-methoxypropyl]-1-benzofuran-2-carboxamide
CID 90599093

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-1-benzofuran-2-carboxamide (CID 106143875) is N-(4-bromo-2,2-dimethylbutyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(4-bromo-2,2-dimethylbutyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(4-bromo-2,2-dimethylbutyl)-1-benzofuran-2-carboxamide is CC(C)(CCBr)CNC(=O)c1cc2ccccc2o1.
What is the InChIKey of N-(4-bromo-2,2-dimethylbutyl)-1-benzofuran-2-carboxamide?
The InChIKey is OEEDIALPMXETBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-15(2,7-8-16)10-17-14(18)13-9-11-5-3-4-6-12(11)19-13/h3-6,9H,7-8,10H2,1-2H3,(H,17,18).
What are the key properties of N-(4-bromo-2,2-dimethylbutyl)-1-benzofuran-2-carboxamide?
N-(4-bromo-2,2-dimethylbutyl)-1-benzofuran-2-carboxamide has a molecular weight of 324.22 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,2-dimethylbutyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 106143875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).