N-[4-(chloromethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-2-carboxamide

C15H18ClNO3 — CID 106300784

IUPACN-[4-(chloromethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(NC1(CCl)CCOCC1)C1Cc2ccccc2O1
InChIInChI=1S/C15H18ClNO3/c16-10-15(5-7-19-8-6-15)17-14(18)13-9-11-3-1-2-4-12(11)20-13/h1-4,13H,5-10H2,(H,17,18)
InChIKeyJNCQUXLPHPXGJK-UHFFFAOYSA-N
MW295.77 g/mol
LogP1.89
Rot. Bonds3

About N-[4-(chloromethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-2-carboxamide

N-[4-(chloromethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 106300784) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID106300784
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(NC1(CCl)CCOCC1)C1Cc2ccccc2O1
InChIInChI=1S/C15H18ClNO3/c16-10-15(5-7-19-8-6-15)17-14(18)13-9-11-3-1-2-4-12(11)20-13/h1-4,13H,5-10H2,(H,17,18)
InChIKeyJNCQUXLPHPXGJK-UHFFFAOYSA-N
XLogP1.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 51.89
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-(chloromethyl)cyclohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 114303404
N-[1-(aminomethyl)cyclohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 63754394
N-[1-(aminomethyl)-4-methylcyclohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 63767439
2-chloro-1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]ethanone
CID 93494296
2-chloro-1-(2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 45080935
N-(2-bromoethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43133406
N-[4-(hydroxymethyl)oxan-4-yl]-2,3-dihydro-1H-indene-2-carboxamide
CID 106704048
N-[(1-phenylcyclopropyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42938379
(2S)-N-[(2S)-2-cyano-3,4-dihydro-1H-naphthalen-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 124617051
N-(2-chloroethyl)-N-cyclopentyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 63391507
N-(4-chloro-2,2-dimethylbutyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 114149349
N-(3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47127876

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 106300784) is N-[4-(chloromethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-2-carboxamide is O=C(NC1(CCl)CCOCC1)C1Cc2ccccc2O1.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is JNCQUXLPHPXGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c16-10-15(5-7-19-8-6-15)17-14(18)13-9-11-3-1-2-4-12(11)20-13/h1-4,13H,5-10H2,(H,17,18).
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
N-[4-(chloromethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 295.77 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)oxan-4-yl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 106300784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).