N-[[4-(bromomethyl)phenyl]methyl]-1-benzofuran-3-carboxamide

C17H14BrNO2 — CID 107233737

IUPACN-[[4-(bromomethyl)phenyl]methyl]-1-benzofuran-3-carboxamide
SMILESO=C(NCc1ccc(CBr)cc1)c1coc2ccccc12
InChIInChI=1S/C17H14BrNO2/c18-9-12-5-7-13(8-6-12)10-19-17(20)15-11-21-16-4-2-1-3-14(15)16/h1-8,11H,9-10H2,(H,19,20)
InChIKeyRCSKGFRQSSXJRS-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.26
Rot. Bonds4

About N-[[4-(bromomethyl)phenyl]methyl]-1-benzofuran-3-carboxamide

N-[[4-(bromomethyl)phenyl]methyl]-1-benzofuran-3-carboxamide (PubChem CID 107233737) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is N-[[4-(bromomethyl)phenyl]methyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(bromomethyl)phenyl]methyl]-1-benzofuran-3-carboxamide
PubChem CID107233737
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC NameN-[[4-(bromomethyl)phenyl]methyl]-1-benzofuran-3-carboxamide
SMILESO=C(NCc1ccc(CBr)cc1)c1coc2ccccc12
InChIInChI=1S/C17H14BrNO2/c18-9-12-5-7-13(8-6-12)10-19-17(20)15-11-21-16-4-2-1-3-14(15)16/h1-8,11H,9-10H2,(H,19,20)
InChIKeyRCSKGFRQSSXJRS-UHFFFAOYSA-N
XLogP4.26
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.26
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-[4-(bromomethyl)phenyl]-1-benzofuran-3-carboxamide
CID 114310991
N-[[1-(bromomethyl)cyclopentyl]methyl]-1-benzofuran-3-carboxamide
CID 115364391
N-[2-(bromomethyl)phenyl]-1-benzofuran-3-carboxamide
CID 114309814
methyl 4-[[(4-oxochromene-3-carbonyl)amino]methyl]benzoate
CID 2406660
N-phenacyl-1-benzofuran-3-carboxamide
CID 64991447
3-(1-benzofuran-3-carbonylamino)-2-hydroxypropanoic acid
CID 66165805
N-(5-bromo-4-methylpentyl)-1-benzofuran-3-carboxamide
CID 106157815
N-(4-bromopentyl)-1-benzofuran-3-carboxamide
CID 106131215
N-[(2S)-2-methyl-3-(methylamino)propyl]-1-benzofuran-3-carboxamide
CID 99646947
N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzofuran-3-carboxamide
CID 103726467
N-[[1-(aminomethyl)cyclopropyl]methyl]-1-benzofuran-3-carboxamide
CID 113313648
5-ethyl-N-(pyridin-4-ylmethyl)-1-benzofuran-3-carboxamide
CID 100653314

Frequently Asked Questions

What is the IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-1-benzofuran-3-carboxamide?
The IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-1-benzofuran-3-carboxamide (CID 107233737) is N-[[4-(bromomethyl)phenyl]methyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[[4-(bromomethyl)phenyl]methyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[[4-(bromomethyl)phenyl]methyl]-1-benzofuran-3-carboxamide is O=C(NCc1ccc(CBr)cc1)c1coc2ccccc12.
What is the InChIKey of N-[[4-(bromomethyl)phenyl]methyl]-1-benzofuran-3-carboxamide?
The InChIKey is RCSKGFRQSSXJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c18-9-12-5-7-13(8-6-12)10-19-17(20)15-11-21-16-4-2-1-3-14(15)16/h1-8,11H,9-10H2,(H,19,20).
What are the key properties of N-[[4-(bromomethyl)phenyl]methyl]-1-benzofuran-3-carboxamide?
N-[[4-(bromomethyl)phenyl]methyl]-1-benzofuran-3-carboxamide has a molecular weight of 344.21 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(bromomethyl)phenyl]methyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 107233737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).