3-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzonitrile

C17H16N2O2 — CID 63096560

IUPAC3-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzonitrile
SMILESCNC1COc2cc(OCc3cccc(C#N)c3)ccc21
InChIInChI=1S/C17H16N2O2/c1-19-16-11-21-17-8-14(5-6-15(16)17)20-10-13-4-2-3-12(7-13)9-18/h2-8,16,19H,10-11H2,1H3
InChIKeyQBEOBOJRPQBIGY-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.79
Rot. Bonds4

About 3-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzonitrile

3-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzonitrile (PubChem CID 63096560) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzonitrile
PubChem CID63096560
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name3-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzonitrile
SMILESCNC1COc2cc(OCc3cccc(C#N)c3)ccc21
InChIInChI=1S/C17H16N2O2/c1-19-16-11-21-17-8-14(5-6-15(16)17)20-10-13-4-2-3-12(7-13)9-18/h2-8,16,19H,10-11H2,1H3
InChIKeyQBEOBOJRPQBIGY-UHFFFAOYSA-N
XLogP2.79
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-6-propoxy-2,3-dihydro-1-benzofuran-3-amine
CID 63095165
3-[[4-(methylamino)phenoxy]methyl]benzonitrile
CID 61026564
2-[1-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]cyclopropyl]acetonitrile
CID 65482109
6-[(1-ethylpyrazol-4-yl)methoxy]-N-methyl-2,3-dihydro-1-benzofuran-3-amine
CID 63097085
2-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanenitrile
CID 63097438
2,2-dimethyl-6-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]hexanenitrile
CID 106708821
N-methyl-6-pent-3-ynoxy-2,3-dihydro-1-benzofuran-3-amine
CID 104805129
N-methyl-6-[(3-methyl-2-pyridinyl)methoxy]-2,3-dihydro-1-benzofuran-3-amine
CID 115981802
6-(3,3-dimethylbutoxy)-N-methyl-2,3-dihydro-1-benzofuran-3-amine
CID 63094976
4-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]butan-1-ol
CID 63096736
6-[3-(dimethylamino)propoxy]-N-methyl-2,3-dihydro-1-benzofuran-3-amine
CID 114524835
N-(methoxymethoxy)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-3-amine
CID 102066251

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzonitrile?
The IUPAC name of 3-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzonitrile (CID 63096560) is 3-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 3-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzonitrile?
The canonical SMILES for 3-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzonitrile is CNC1COc2cc(OCc3cccc(C#N)c3)ccc21.
What is the InChIKey of 3-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzonitrile?
The InChIKey is QBEOBOJRPQBIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-19-16-11-21-17-8-14(5-6-15(16)17)20-10-13-4-2-3-12(7-13)9-18/h2-8,16,19H,10-11H2,1H3.
What are the key properties of 3-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzonitrile?
3-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzonitrile has a molecular weight of 280.33 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(methylamino)-2,3-dihydro-1-benzofuran-6-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 63096560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).