1-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]cyclobutane-1-carbonitrile

C15H18N2O2 — CID 116958640

IUPAC1-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]cyclobutane-1-carbonitrile
SMILESCNC(c1ccc2c(c1)OCCO2)C1(C#N)CCC1
InChIInChI=1S/C15H18N2O2/c1-17-14(15(10-16)5-2-6-15)11-3-4-12-13(9-11)19-8-7-18-12/h3-4,9,14,17H,2,5-8H2,1H3
InChIKeyNEEMEXFYRDCZMA-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.41
Rot. Bonds3

About 1-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]cyclobutane-1-carbonitrile

1-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]cyclobutane-1-carbonitrile (PubChem CID 116958640) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]cyclobutane-1-carbonitrile
PubChem CID116958640
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]cyclobutane-1-carbonitrile
SMILESCNC(c1ccc2c(c1)OCCO2)C1(C#N)CCC1
InChIInChI=1S/C15H18N2O2/c1-17-14(15(10-16)5-2-6-15)11-3-4-12-13(9-11)19-8-7-18-12/h3-4,9,14,17H,2,5-8H2,1H3
InChIKeyNEEMEXFYRDCZMA-UHFFFAOYSA-N
XLogP2.41
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]oxetane-3-carbonitrile
CID 116959237
1-[3,4-dihydro-2H-chromen-6-yl(methylamino)methyl]cyclobutane-1-carbonitrile
CID 116958684
1-[methylamino(phenyl)methyl]cyclobutane-1-carbonitrile
CID 116958624
4-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]oxane-4-carbonitrile
CID 79125493
1-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]cyclobutane-1-carbonitrile
CID 116958669
1-[1,3-benzodioxol-5-yl(hydroxy)methyl]cyclohexane-1-carbonitrile
CID 79136687
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanenitrile
CID 43802548
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 64813643
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 95445608
(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetonitrile
CID 28700828
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
1-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carbonitrile
CID 116958064

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]cyclobutane-1-carbonitrile (CID 116958640) is 1-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]cyclobutane-1-carbonitrile is CNC(c1ccc2c(c1)OCCO2)C1(C#N)CCC1.
What is the InChIKey of 1-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]cyclobutane-1-carbonitrile?
The InChIKey is NEEMEXFYRDCZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-17-14(15(10-16)5-2-6-15)11-3-4-12-13(9-11)19-8-7-18-12/h3-4,9,14,17H,2,5-8H2,1H3.
What are the key properties of 1-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]cyclobutane-1-carbonitrile?
1-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]cyclobutane-1-carbonitrile has a molecular weight of 258.32 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 116958640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).