N-(1-bromo-3-methoxypropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide

C14H16BrNO3 — CID 106184484

IUPACN-(1-bromo-3-methoxypropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide
SMILESCOCC(CBr)NC(=O)c1cc2cc(C)ccc2o1
InChIInChI=1S/C14H16BrNO3/c1-9-3-4-12-10(5-9)6-13(19-12)14(17)16-11(7-15)8-18-2/h3-6,11H,7-8H2,1-2H3,(H,16,17)
InChIKeyLNINNINMFQEOPQ-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.88
Rot. Bonds5

About N-(1-bromo-3-methoxypropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide

N-(1-bromo-3-methoxypropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide (PubChem CID 106184484) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is N-(1-bromo-3-methoxypropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-3-methoxypropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide
PubChem CID106184484
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC NameN-(1-bromo-3-methoxypropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide
SMILESCOCC(CBr)NC(=O)c1cc2cc(C)ccc2o1
InChIInChI=1S/C14H16BrNO3/c1-9-3-4-12-10(5-9)6-13(19-12)14(17)16-11(7-15)8-18-2/h3-6,11H,7-8H2,1-2H3,(H,16,17)
InChIKeyLNINNINMFQEOPQ-UHFFFAOYSA-N
XLogP2.88
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-1-methoxybutan-2-yl)-5-methyl-1-benzofuran-2-carboxamide
CID 106152091
N-(1,3-dihydroxypropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide
CID 65314853
N-(1-bromo-3-methoxypropan-2-yl)-5-methylfuran-2-carboxamide
CID 106184775
5-methyl-N-(2-methylpropoxy)-1-benzofuran-2-carboxamide
CID 115409727
N-(1-amino-1-sulfanylidenepropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide
CID 55012612
N-(2-aminobutyl)-5-methyl-1-benzofuran-2-carboxamide
CID 63731357
N-[3-(2-bromoethoxy)propyl]-5-methyl-1-benzofuran-2-carboxamide
CID 106307633
N-(1-amino-4,4-dimethylpentan-3-yl)-5-methyl-1-benzofuran-2-carboxamide
CID 106357184
N-(2-chloropropyl)-5-methyl-1-benzofuran-2-carboxamide
CID 114296664
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-5-methyl-1-benzofuran-2-carboxamide
CID 115772526
N-[(2S,3R)-3-hydroxy-1-oxo-1-(prop-2-ynylamino)butan-2-yl]-5-methyl-1-benzofuran-2-carboxamide
CID 119063541
N-(3-chlorobutyl)-5-methyl-1-benzofuran-2-carboxamide
CID 113272749

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide (CID 106184484) is N-(1-bromo-3-methoxypropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1-bromo-3-methoxypropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1-bromo-3-methoxypropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide is COCC(CBr)NC(=O)c1cc2cc(C)ccc2o1.
What is the InChIKey of N-(1-bromo-3-methoxypropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide?
The InChIKey is LNINNINMFQEOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-9-3-4-12-10(5-9)6-13(19-12)14(17)16-11(7-15)8-18-2/h3-6,11H,7-8H2,1-2H3,(H,16,17).
What are the key properties of N-(1-bromo-3-methoxypropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide?
N-(1-bromo-3-methoxypropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide has a molecular weight of 326.19 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methoxypropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 106184484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).