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

C13H16ClNO2 — CID 83179536

IUPACN-(4-chlorobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCC(CCCl)NC(=O)C1COc2ccccc21
InChIInChI=1S/C13H16ClNO2/c1-9(6-7-14)15-13(16)11-8-17-12-5-3-2-4-10(11)12/h2-5,9,11H,6-8H2,1H3,(H,15,16)
InChIKeyQBAHZFBVHOBSAW-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.30
Rot. Bonds4

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

N-(4-chlorobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 83179536) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is N-(4-chlorobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID83179536
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC NameN-(4-chlorobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCC(CCCl)NC(=O)C1COc2ccccc21
InChIInChI=1S/C13H16ClNO2/c1-9(6-7-14)15-13(16)11-8-17-12-5-3-2-4-10(11)12/h2-5,9,11H,6-8H2,1H3,(H,15,16)
InChIKeyQBAHZFBVHOBSAW-UHFFFAOYSA-N
XLogP2.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.30
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

(3S)-N-[(2R)-1-cyanopropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 95359121
N-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 83180654
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 77020855
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid
CID 97211252
N-pent-1-yn-3-yl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 103579233
N-(4-hydroxy-2-methylbutyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 66107336
N-(1-aminohexan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 80697516
N-(4-amino-1-methoxybutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 106152017
(3S)-N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 97213546
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 77038856
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 79246427
bis(2,3-dihydro-1-benzofuran-3-yl)methanone
CID 174352835

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of N-(4-chlorobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide (CID 83179536) is N-(4-chlorobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-(4-chlorobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for N-(4-chlorobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide is CC(CCCl)NC(=O)C1COc2ccccc21.
What is the InChIKey of N-(4-chlorobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is QBAHZFBVHOBSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-9(6-7-14)15-13(16)11-8-17-12-5-3-2-4-10(11)12/h2-5,9,11H,6-8H2,1H3,(H,15,16).
What are the key properties of N-(4-chlorobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide?
N-(4-chlorobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 253.73 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutan-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 83179536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).