N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide

C14H18BrNO3 — CID 114212007

IUPACN-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCOCCC(CBr)NC(=O)C1Cc2ccccc2O1
InChIInChI=1S/C14H18BrNO3/c1-18-7-6-11(9-15)16-14(17)13-8-10-4-2-3-5-12(10)19-13/h2-5,11,13H,6-9H2,1H3,(H,16,17)
InChIKeyHNBXURXWZXNTFX-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.91
Rot. Bonds6

About N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide

N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 114212007) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID114212007
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC NameN-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCOCCC(CBr)NC(=O)C1Cc2ccccc2O1
InChIInChI=1S/C14H18BrNO3/c1-18-7-6-11(9-15)16-14(17)13-8-10-4-2-3-5-12(10)19-13/h2-5,11,13H,6-9H2,1H3,(H,16,17)
InChIKeyHNBXURXWZXNTFX-UHFFFAOYSA-N
XLogP1.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.91
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-3-methoxypropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 114155365
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
(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
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 61120291
(2S)-N-[4-[4-(2-methoxyethyl)phenyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26707892
N-(4-ethylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47114339

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide (CID 114212007) is N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide is COCCC(CBr)NC(=O)C1Cc2ccccc2O1.
What is the InChIKey of N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is HNBXURXWZXNTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-18-7-6-11(9-15)16-14(17)13-8-10-4-2-3-5-12(10)19-13/h2-5,11,13H,6-9H2,1H3,(H,16,17).
What are the key properties of N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide?
N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 328.21 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 114212007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).