2-(bromomethyl)-5-tert-butyl-N,N-diethylfuran-3-carboxamide

C14H22BrNO2 — CID 12026773

IUPAC2-(bromomethyl)-5-tert-butyl-N,N-diethylfuran-3-carboxamide
SMILESCCN(CC)C(=O)c1cc(C(C)(C)C)oc1CBr
InChIInChI=1S/C14H22BrNO2/c1-6-16(7-2)13(17)10-8-12(14(3,4)5)18-11(10)9-15/h8H,6-7,9H2,1-5H3
InChIKeyVWYRVQDJZPICAC-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.95
Rot. Bonds4

About 2-(bromomethyl)-5-tert-butyl-N,N-diethylfuran-3-carboxamide

2-(bromomethyl)-5-tert-butyl-N,N-diethylfuran-3-carboxamide (PubChem CID 12026773) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 2-(bromomethyl)-5-tert-butyl-N,N-diethylfuran-3-carboxamide.

Molecular Properties

Compound Name2-(bromomethyl)-5-tert-butyl-N,N-diethylfuran-3-carboxamide
PubChem CID12026773
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name2-(bromomethyl)-5-tert-butyl-N,N-diethylfuran-3-carboxamide
SMILESCCN(CC)C(=O)c1cc(C(C)(C)C)oc1CBr
InChIInChI=1S/C14H22BrNO2/c1-6-16(7-2)13(17)10-8-12(14(3,4)5)18-11(10)9-15/h8H,6-7,9H2,1-5H3
InChIKeyVWYRVQDJZPICAC-UHFFFAOYSA-N
XLogP3.95
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.95
H-Bond Donors ≤ 50
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 2-(bromomethyl)-5-tert-butyl-N,N-diethylfuran-3-carboxamide?
The IUPAC name of 2-(bromomethyl)-5-tert-butyl-N,N-diethylfuran-3-carboxamide (CID 12026773) is 2-(bromomethyl)-5-tert-butyl-N,N-diethylfuran-3-carboxamide.
What is the SMILES notation for 2-(bromomethyl)-5-tert-butyl-N,N-diethylfuran-3-carboxamide?
The canonical SMILES for 2-(bromomethyl)-5-tert-butyl-N,N-diethylfuran-3-carboxamide is CCN(CC)C(=O)c1cc(C(C)(C)C)oc1CBr.
What is the InChIKey of 2-(bromomethyl)-5-tert-butyl-N,N-diethylfuran-3-carboxamide?
The InChIKey is VWYRVQDJZPICAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-6-16(7-2)13(17)10-8-12(14(3,4)5)18-11(10)9-15/h8H,6-7,9H2,1-5H3.
What are the key properties of 2-(bromomethyl)-5-tert-butyl-N,N-diethylfuran-3-carboxamide?
2-(bromomethyl)-5-tert-butyl-N,N-diethylfuran-3-carboxamide has a molecular weight of 316.24 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-tert-butyl-N,N-diethylfuran-3-carboxamide is sourced from PubChem (CID 12026773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).