N-[[3-(bromomethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide

C17H16BrNO2 — CID 114313112

IUPACN-[[3-(bromomethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESO=C(NCc1cccc(CBr)c1)C1COc2ccccc21
InChIInChI=1S/C17H16BrNO2/c18-9-12-4-3-5-13(8-12)10-19-17(20)15-11-21-16-7-2-1-6-14(15)16/h1-8,15H,9-11H2,(H,19,20)
InChIKeyONSVKRLRZUPWHC-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.37
Rot. Bonds4

About N-[[3-(bromomethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide

N-[[3-(bromomethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 114313112) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is N-[[3-(bromomethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(bromomethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID114313112
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC NameN-[[3-(bromomethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESO=C(NCc1cccc(CBr)c1)C1COc2ccccc21
InChIInChI=1S/C17H16BrNO2/c18-9-12-4-3-5-13(8-12)10-19-17(20)15-11-21-16-7-2-1-6-14(15)16/h1-8,15H,9-11H2,(H,19,20)
InChIKeyONSVKRLRZUPWHC-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
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

2-[3-[[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid
CID 125150216
2-[3-[[[(3R)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid
CID 125150215
N-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 114313869
N-[[3-[(9H-xanthene-9-carbonylamino)methyl]phenyl]methyl]-9H-xanthene-9-carboxamide
CID 5112519
N-[(3-amino-2-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 103110112
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 126777115
N-[[4-(2-methylpropylsulfamoyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 126768596
(3R)-N-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 96539026
N-(2-amino-2-hydroxyiminoethyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 77020893
N-[[3-(bromomethyl)phenyl]methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 114313140
(3R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 99123445
bis(2,3-dihydro-1-benzofuran-3-yl)methanone
CID 174352835

Frequently Asked Questions

What is the IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide (CID 114313112) is N-[[3-(bromomethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[[3-(bromomethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[[3-(bromomethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide is O=C(NCc1cccc(CBr)c1)C1COc2ccccc21.
What is the InChIKey of N-[[3-(bromomethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is ONSVKRLRZUPWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c18-9-12-4-3-5-13(8-12)10-19-17(20)15-11-21-16-7-2-1-6-14(15)16/h1-8,15H,9-11H2,(H,19,20).
What are the key properties of N-[[3-(bromomethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide?
N-[[3-(bromomethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 346.22 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(bromomethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 114313112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).