N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide

C13H16BrNO3 — CID 114155365

IUPACN-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCOCC(CBr)NC(=O)C1Cc2ccccc2O1
InChIInChI=1S/C13H16BrNO3/c1-17-8-10(7-14)15-13(16)12-6-9-4-2-3-5-11(9)18-12/h2-5,10,12H,6-8H2,1H3,(H,15,16)
InChIKeyRINCEMRPXRBONO-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.52
Rot. Bonds5

About N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide

N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 114155365) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID114155365
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC NameN-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCOCC(CBr)NC(=O)C1Cc2ccccc2O1
InChIInChI=1S/C13H16BrNO3/c1-17-8-10(7-14)15-13(16)12-6-9-4-2-3-5-11(9)18-12/h2-5,10,12H,6-8H2,1H3,(H,15,16)
InChIKeyRINCEMRPXRBONO-UHFFFAOYSA-N
XLogP1.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.52
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-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 114212007
N-(1-bromo-3-methoxypropan-2-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 114155231
N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114155388
N-(3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47127876
N-(2-bromoethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43133406
(2R,3S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylpentanoic acid
CID 124838129
N-(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 60896123
N-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 17392144
N-(3-bromopropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43133562
N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55638891
(2R)-2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-3,3-dimethylbutanoic acid
CID 103926570
methyl 2-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpropanoate
CID 30886866

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide (CID 114155365) is N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide is COCC(CBr)NC(=O)C1Cc2ccccc2O1.
What is the InChIKey of N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is RINCEMRPXRBONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-17-8-10(7-14)15-13(16)12-6-9-4-2-3-5-11(9)18-12/h2-5,10,12H,6-8H2,1H3,(H,15,16).
What are the key properties of N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 314.18 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 114155365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).