N-[2-(chloromethyl)-2-ethylbutyl]-2,3-dihydro-1-benzofuran-5-carboxamide

C16H22ClNO2 — CID 106253171

IUPACN-[2-(chloromethyl)-2-ethylbutyl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCCC(CC)(CCl)CNC(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H22ClNO2/c1-3-16(4-2,10-17)11-18-15(19)13-5-6-14-12(9-13)7-8-20-14/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,18,19)
InChIKeyWZTYLLRLGRTEHB-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.40
Rot. Bonds6

About N-[2-(chloromethyl)-2-ethylbutyl]-2,3-dihydro-1-benzofuran-5-carboxamide

N-[2-(chloromethyl)-2-ethylbutyl]-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 106253171) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is N-[2-(chloromethyl)-2-ethylbutyl]-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)-2-ethylbutyl]-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID106253171
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC NameN-[2-(chloromethyl)-2-ethylbutyl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCCC(CC)(CCl)CNC(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H22ClNO2/c1-3-16(4-2,10-17)11-18-15(19)13-5-6-14-12(9-13)7-8-20-14/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,18,19)
InChIKeyWZTYLLRLGRTEHB-UHFFFAOYSA-N
XLogP3.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.40
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-(3-amino-2,2-dimethylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 113295192
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 103839805
N-(3-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 114302534
N-(3,3-dimethyl-2-oxobutyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 64992032
N-(2-methylprop-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 114618555
N-(3-carbamothioylpentan-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 62199395
4-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-methylbutanoic acid
CID 80539298
N-[2-(methylamino)propyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 103512682
N-(1-hydroxy-3-methylpentan-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 103946095
N-(2-amino-3-ethylpentyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 106286086
N-(3-amino-2-methylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 62667060
2-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylbutan-1-one
CID 116592719

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-2,3-dihydro-1-benzofuran-5-carboxamide (CID 106253171) is N-[2-(chloromethyl)-2-ethylbutyl]-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[2-(chloromethyl)-2-ethylbutyl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[2-(chloromethyl)-2-ethylbutyl]-2,3-dihydro-1-benzofuran-5-carboxamide is CCC(CC)(CCl)CNC(=O)c1ccc2c(c1)CCO2.
What is the InChIKey of N-[2-(chloromethyl)-2-ethylbutyl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is WZTYLLRLGRTEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-3-16(4-2,10-17)11-18-15(19)13-5-6-14-12(9-13)7-8-20-14/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,18,19).
What are the key properties of N-[2-(chloromethyl)-2-ethylbutyl]-2,3-dihydro-1-benzofuran-5-carboxamide?
N-[2-(chloromethyl)-2-ethylbutyl]-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 295.81 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)-2-ethylbutyl]-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 106253171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).