methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]furan-3-carboxylate

C16H17NO4 — CID 104585915

IUPACmethyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNCC2Cc3ccccc3O2)c1
InChIInChI=1S/C16H17NO4/c1-19-16(18)12-7-13(20-10-12)8-17-9-14-6-11-4-2-3-5-15(11)21-14/h2-5,7,10,14,17H,6,8-9H2,1H3
InChIKeyVZGWDTSHQPKCIO-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.16
Rot. Bonds5

About methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]furan-3-carboxylate

methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]furan-3-carboxylate (PubChem CID 104585915) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]furan-3-carboxylate
PubChem CID104585915
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Namemethyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNCC2Cc3ccccc3O2)c1
InChIInChI=1S/C16H17NO4/c1-19-16(18)12-7-13(20-10-12)8-17-9-14-6-11-4-2-3-5-15(11)21-14/h2-5,7,10,14,17H,6,8-9H2,1H3
InChIKeyVZGWDTSHQPKCIO-UHFFFAOYSA-N
XLogP2.16
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]-1-methylpyrrole-2-carboxylate
CID 154576941
2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-N,N-dimethylacetamide
CID 54896080
methyl 5-[[(2-hydroxycyclohexyl)methylamino]methyl]furan-3-carboxylate
CID 104586370
methyl 5-[[(2-hydroxy-4-methylpentyl)amino]methyl]furan-3-carboxylate
CID 104586138
methyl 5-[[2-(2-methoxyphenyl)ethylamino]methyl]furan-3-carboxylate
CID 104585813
N-benzyl-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 19063201
methyl 5-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-3-carboxylate
CID 104585759
methyl 5-[[(4-chlorophenyl)methylamino]methyl]furan-3-carboxylate
CID 104585879
2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-1-(4-methylpiperazin-1-yl)ethanone
CID 61004474
1-(2,3-dihydro-1-benzofuran-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine
CID 61004259
methyl 5-[[(3-fluorophenyl)methylamino]methyl]furan-3-carboxylate
CID 104585887
methyl 5-[[(2-nitrophenyl)methylamino]methyl]furan-3-carboxylate
CID 104586002

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]furan-3-carboxylate (CID 104585915) is methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]furan-3-carboxylate is COC(=O)c1coc(CNCC2Cc3ccccc3O2)c1.
What is the InChIKey of methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]furan-3-carboxylate?
The InChIKey is VZGWDTSHQPKCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-19-16(18)12-7-13(20-10-12)8-17-9-14-6-11-4-2-3-5-15(11)21-14/h2-5,7,10,14,17H,6,8-9H2,1H3.
What are the key properties of methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]furan-3-carboxylate?
methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]furan-3-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]furan-3-carboxylate is sourced from PubChem (CID 104585915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).