N-(2-bromo-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran-3-carboxamide

C16H22BrNO2 — CID 107156608

IUPACN-(2-bromo-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCC(C)(C)CC(Br)CNC(=O)C1COc2ccccc21
InChIInChI=1S/C16H22BrNO2/c1-16(2,3)8-11(17)9-18-15(19)13-10-20-14-7-5-4-6-12(13)14/h4-7,11,13H,8-10H2,1-3H3,(H,18,19)
InChIKeyGEEIYOXSLOELLT-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.48
Rot. Bonds4

About N-(2-bromo-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran-3-carboxamide

N-(2-bromo-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 107156608) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is N-(2-bromo-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID107156608
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC NameN-(2-bromo-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCC(C)(C)CC(Br)CNC(=O)C1COc2ccccc21
InChIInChI=1S/C16H22BrNO2/c1-16(2,3)8-11(17)9-18-15(19)13-10-20-14-7-5-4-6-12(13)14/h4-7,11,13H,8-10H2,1-3H3,(H,18,19)
InChIKeyGEEIYOXSLOELLT-UHFFFAOYSA-N
XLogP3.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran-3-carboxamide (CID 107156608) is N-(2-bromo-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-(2-bromo-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for N-(2-bromo-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran-3-carboxamide is CC(C)(C)CC(Br)CNC(=O)C1COc2ccccc21.
What is the InChIKey of N-(2-bromo-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is GEEIYOXSLOELLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-16(2,3)8-11(17)9-18-15(19)13-10-20-14-7-5-4-6-12(13)14/h4-7,11,13H,8-10H2,1-3H3,(H,18,19).
What are the key properties of N-(2-bromo-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran-3-carboxamide?
N-(2-bromo-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 340.26 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 107156608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).