N-[4-(bromomethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-3-carboxamide

C15H18BrNO3 — CID 106300971

IUPACN-[4-(bromomethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESO=C(NC1(CBr)CCOCC1)C1COc2ccccc21
InChIInChI=1S/C15H18BrNO3/c16-10-15(5-7-19-8-6-15)17-14(18)12-9-20-13-4-2-1-3-11(12)13/h1-4,12H,5-10H2,(H,17,18)
InChIKeyLHYVCLKJOVRXRO-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.22
Rot. Bonds3

About N-[4-(bromomethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-3-carboxamide

N-[4-(bromomethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 106300971) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID106300971
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESO=C(NC1(CBr)CCOCC1)C1COc2ccccc21
InChIInChI=1S/C15H18BrNO3/c16-10-15(5-7-19-8-6-15)17-14(18)12-9-20-13-4-2-1-3-11(12)13/h1-4,12H,5-10H2,(H,17,18)
InChIKeyLHYVCLKJOVRXRO-UHFFFAOYSA-N
XLogP2.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.22
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-(aminomethyl)oxan-4-yl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 106297206
1-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 124636976
N-[[1-(2,3-dihydro-1-benzofuran-3-carbonylamino)cyclopentyl]methyl]-2,6-dioxopiperidine-4-carboxamide
CID 167983743
N-[4-(bromomethyl)oxan-4-yl]-2-phenylacetamide
CID 106300936
bis(2,3-dihydro-1-benzofuran-3-yl)methanone
CID 174352835
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 80710510
2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide
CID 106304763
3-(3,4-dihydro-2H-chromene-4-carbonylamino)oxolane-3-carboxylic acid
CID 64889234
4-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]oxane-4-carboxylic acid
CID 120542145
N-(2-amino-2-hydroxyiminoethyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 77020893
N-[[3-(bromomethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 114313112
3-[2,3-dihydro-1-benzofuran-3-carbonyl(oxan-4-yl)amino]propanoic acid
CID 122146328

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-3-carboxamide (CID 106300971) is N-[4-(bromomethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-3-carboxamide is O=C(NC1(CBr)CCOCC1)C1COc2ccccc21.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is LHYVCLKJOVRXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c16-10-15(5-7-19-8-6-15)17-14(18)12-9-20-13-4-2-1-3-11(12)13/h1-4,12H,5-10H2,(H,17,18).
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-3-carboxamide?
N-[4-(bromomethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 340.22 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 106300971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).