N-(4-bromobutyl)-1,3-dihydro-2-benzofuran-5-carboxamide

C13H16BrNO2 — CID 106846002

IUPACN-(4-bromobutyl)-1,3-dihydro-2-benzofuran-5-carboxamide
SMILESO=C(NCCCCBr)c1ccc2c(c1)COC2
InChIInChI=1S/C13H16BrNO2/c14-5-1-2-6-15-13(16)10-3-4-11-8-17-9-12(11)7-10/h3-4,7H,1-2,5-6,8-9H2,(H,15,16)
InChIKeyGECBNJNRRWOIEB-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.62
Rot. Bonds5

About N-(4-bromobutyl)-1,3-dihydro-2-benzofuran-5-carboxamide

N-(4-bromobutyl)-1,3-dihydro-2-benzofuran-5-carboxamide (PubChem CID 106846002) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is N-(4-bromobutyl)-1,3-dihydro-2-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromobutyl)-1,3-dihydro-2-benzofuran-5-carboxamide
PubChem CID106846002
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC NameN-(4-bromobutyl)-1,3-dihydro-2-benzofuran-5-carboxamide
SMILESO=C(NCCCCBr)c1ccc2c(c1)COC2
InChIInChI=1S/C13H16BrNO2/c14-5-1-2-6-15-13(16)10-3-4-11-8-17-9-12(11)7-10/h3-4,7H,1-2,5-6,8-9H2,(H,15,16)
InChIKeyGECBNJNRRWOIEB-UHFFFAOYSA-N
XLogP2.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminobutyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63732460
N-(2-chloroethyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63744532
N-[2-(propan-2-ylamino)ethyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63743519
N-(3-hydroxypentyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 113259378
N-prop-2-enyl-1,3-dihydro-2-benzofuran-5-carboxamide
CID 49192019
methyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)acetate
CID 49192128
N-(3-indol-1-ylpropyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 49192639
N-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 107231658
3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpropanoic acid
CID 63733095
N-[(3-bromothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 49164156
N-(2-amino-2-ethylbutyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 81484647
N-(3-amino-2-methylpropyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63732267

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutyl)-1,3-dihydro-2-benzofuran-5-carboxamide?
The IUPAC name of N-(4-bromobutyl)-1,3-dihydro-2-benzofuran-5-carboxamide (CID 106846002) is N-(4-bromobutyl)-1,3-dihydro-2-benzofuran-5-carboxamide.
What is the SMILES notation for N-(4-bromobutyl)-1,3-dihydro-2-benzofuran-5-carboxamide?
The canonical SMILES for N-(4-bromobutyl)-1,3-dihydro-2-benzofuran-5-carboxamide is O=C(NCCCCBr)c1ccc2c(c1)COC2.
What is the InChIKey of N-(4-bromobutyl)-1,3-dihydro-2-benzofuran-5-carboxamide?
The InChIKey is GECBNJNRRWOIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-5-1-2-6-15-13(16)10-3-4-11-8-17-9-12(11)7-10/h3-4,7H,1-2,5-6,8-9H2,(H,15,16).
What are the key properties of N-(4-bromobutyl)-1,3-dihydro-2-benzofuran-5-carboxamide?
N-(4-bromobutyl)-1,3-dihydro-2-benzofuran-5-carboxamide has a molecular weight of 298.18 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutyl)-1,3-dihydro-2-benzofuran-5-carboxamide is sourced from PubChem (CID 106846002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).