2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]benzonitrile

C24H22N2O2 — CID 16618114

IUPAC2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]benzonitrile
SMILESCN(Cc1ccc(-c2ccccc2C#N)cc1)CC1COc2ccccc2O1
InChIInChI=1S/C24H22N2O2/c1-26(16-21-17-27-23-8-4-5-9-24(23)28-21)15-18-10-12-19(13-11-18)22-7-3-2-6-20(22)14-25/h2-13,21H,15-17H2,1H3
InChIKeyJEQGAWBUOWBXMC-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.50
Rot. Bonds5

About 2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]benzonitrile

2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]benzonitrile (PubChem CID 16618114) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]benzonitrile
PubChem CID16618114
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC Name2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]benzonitrile
SMILESCN(Cc1ccc(-c2ccccc2C#N)cc1)CC1COc2ccccc2O1
InChIInChI=1S/C24H22N2O2/c1-26(16-21-17-27-23-8-4-5-9-24(23)28-21)15-18-10-12-19(13-11-18)22-7-3-2-6-20(22)14-25/h2-13,21H,15-17H2,1H3
InChIKeyJEQGAWBUOWBXMC-UHFFFAOYSA-N
XLogP4.50
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 51300695
1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-N-methylmethanamine
CID 99929648
methyl 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]furan-2-carboxylate
CID 39903202
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-methylmethanamine
CID 77091119
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]methanamine
CID 55354062
3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]pyrazine-2-carbonitrile
CID 124872549
N-(3-chloro-4-cyanophenyl)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetamide
CID 39895294
3-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]pyrazol-1-yl]propanoic acid
CID 122558861
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide
CID 46563445
1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methylmethanamine
CID 39895302
N-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylmethanamine
CID 42394324
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 3064428

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]benzonitrile (CID 16618114) is 2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]benzonitrile is CN(Cc1ccc(-c2ccccc2C#N)cc1)CC1COc2ccccc2O1.
What is the InChIKey of 2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]benzonitrile?
The InChIKey is JEQGAWBUOWBXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2/c1-26(16-21-17-27-23-8-4-5-9-24(23)28-21)15-18-10-12-19(13-11-18)22-7-3-2-6-20(22)14-25/h2-13,21H,15-17H2,1H3.
What are the key properties of 2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]benzonitrile?
2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]benzonitrile has a molecular weight of 370.45 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]benzonitrile is sourced from PubChem (CID 16618114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).