N-[4-(2-bromoethyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide

C17H16BrNO2 — CID 114310163

IUPACN-[4-(2-bromoethyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESO=C(Nc1ccc(CCBr)cc1)c1ccc2c(c1)CCO2
InChIInChI=1S/C17H16BrNO2/c18-9-7-12-1-4-15(5-2-12)19-17(20)14-3-6-16-13(11-14)8-10-21-16/h1-6,11H,7-10H2,(H,19,20)
InChIKeyFMMPEKGYGLTQRZ-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.81
Rot. Bonds4

About N-[4-(2-bromoethyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide

N-[4-(2-bromoethyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 114310163) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is N-[4-(2-bromoethyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[4-(2-bromoethyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID114310163
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC NameN-[4-(2-bromoethyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESO=C(Nc1ccc(CCBr)cc1)c1ccc2c(c1)CCO2
InChIInChI=1S/C17H16BrNO2/c18-9-7-12-1-4-15(5-2-12)19-17(20)14-3-6-16-13(11-14)8-10-21-16/h1-6,11H,7-10H2,(H,19,20)
InChIKeyFMMPEKGYGLTQRZ-UHFFFAOYSA-N
XLogP3.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.81
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-(aminomethyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 62198465
N-[4-(2-amino-2-oxoethyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 31862131
4-(bromomethyl)-N-(2,3-dihydro-1-benzofuran-5-yl)benzamide
CID 102851182
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 55663526
butyl 4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoate
CID 46586124
3-bromo-N-(2,3-dihydro-1-benzofuran-5-yl)-4-methylbenzamide
CID 79466753
N-[4-(cyclopropylmethylsulfamoyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 78863229
N-(4-acetylphenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propanamide
CID 53352123
5-bromo-N-(2,3-dihydro-1-benzofuran-5-yl)pentanamide
CID 107909036
5-bromo-N-(2,3-dihydro-1-benzofuran-5-yl)furan-2-carboxamide
CID 34441377
N-(2,3-dihydro-1-benzofuran-5-yl)-4-(dimethylamino)benzamide
CID 38558648
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 46581814

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromoethyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-[4-(2-bromoethyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide (CID 114310163) is N-[4-(2-bromoethyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[4-(2-bromoethyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[4-(2-bromoethyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide is O=C(Nc1ccc(CCBr)cc1)c1ccc2c(c1)CCO2.
What is the InChIKey of N-[4-(2-bromoethyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is FMMPEKGYGLTQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c18-9-7-12-1-4-15(5-2-12)19-17(20)14-3-6-16-13(11-14)8-10-21-16/h1-6,11H,7-10H2,(H,19,20).
What are the key properties of N-[4-(2-bromoethyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide?
N-[4-(2-bromoethyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 346.22 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromoethyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 114310163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).