3-[[(2S,5R)-5-[[2-methoxyethyl(methyl)amino]methyl]oxolan-2-yl]methyl]benzonitrile

C17H24N2O2 — CID 56897592

IUPAC3-[[(2S,5R)-5-[[2-methoxyethyl(methyl)amino]methyl]oxolan-2-yl]methyl]benzonitrile
SMILESCOCCN(C)C[C@H]1CC[C@@H](Cc2cccc(C#N)c2)O1
InChIInChI=1S/C17H24N2O2/c1-19(8-9-20-2)13-17-7-6-16(21-17)11-14-4-3-5-15(10-14)12-18/h3-5,10,16-17H,6-9,11,13H2,1-2H3/t16-,17+/m0/s1
InChIKeyHWOGGWKNZHGQBG-DLBZAZTESA-N
MW288.39 g/mol
LogP2.23
Rot. Bonds7

About 3-[[(2S,5R)-5-[[2-methoxyethyl(methyl)amino]methyl]oxolan-2-yl]methyl]benzonitrile

3-[[(2S,5R)-5-[[2-methoxyethyl(methyl)amino]methyl]oxolan-2-yl]methyl]benzonitrile (PubChem CID 56897592) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[[(2S,5R)-5-[[2-methoxyethyl(methyl)amino]methyl]oxolan-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2S,5R)-5-[[2-methoxyethyl(methyl)amino]methyl]oxolan-2-yl]methyl]benzonitrile
PubChem CID56897592
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-[[(2S,5R)-5-[[2-methoxyethyl(methyl)amino]methyl]oxolan-2-yl]methyl]benzonitrile
SMILESCOCCN(C)C[C@H]1CC[C@@H](Cc2cccc(C#N)c2)O1
InChIInChI=1S/C17H24N2O2/c1-19(8-9-20-2)13-17-7-6-16(21-17)11-14-4-3-5-15(10-14)12-18/h3-5,10,16-17H,6-9,11,13H2,1-2H3/t16-,17+/m0/s1
InChIKeyHWOGGWKNZHGQBG-DLBZAZTESA-N
XLogP2.23
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile
CID 62843600
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CID 104563017
3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile
CID 47053990
3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzonitrile
CID 103409783
5-[[(3-cyanophenyl)methyl-methylamino]methyl]oxolane-2-carbohydrazide
CID 63583170
3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile
CID 79707092
3-[[methyl(2-phenoxyethyl)amino]methyl]benzonitrile
CID 60641547
3-[(3-methoxypropylamino)methyl]benzonitrile
CID 28673378
N-[(3-cyanophenyl)methyl]-2-methoxy-N-methylethanesulfonamide
CID 55153232
3-[[methyl-[3-(2-phenylethoxy)propyl]amino]methyl]benzonitrile
CID 87013174
3-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile
CID 79313570
1-[(3-cyanophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111652384

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,5R)-5-[[2-methoxyethyl(methyl)amino]methyl]oxolan-2-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(2S,5R)-5-[[2-methoxyethyl(methyl)amino]methyl]oxolan-2-yl]methyl]benzonitrile (CID 56897592) is 3-[[(2S,5R)-5-[[2-methoxyethyl(methyl)amino]methyl]oxolan-2-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(2S,5R)-5-[[2-methoxyethyl(methyl)amino]methyl]oxolan-2-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(2S,5R)-5-[[2-methoxyethyl(methyl)amino]methyl]oxolan-2-yl]methyl]benzonitrile is COCCN(C)C[C@H]1CC[C@@H](Cc2cccc(C#N)c2)O1.
What is the InChIKey of 3-[[(2S,5R)-5-[[2-methoxyethyl(methyl)amino]methyl]oxolan-2-yl]methyl]benzonitrile?
The InChIKey is HWOGGWKNZHGQBG-DLBZAZTESA-N. The full InChI is InChI=1S/C17H24N2O2/c1-19(8-9-20-2)13-17-7-6-16(21-17)11-14-4-3-5-15(10-14)12-18/h3-5,10,16-17H,6-9,11,13H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of 3-[[(2S,5R)-5-[[2-methoxyethyl(methyl)amino]methyl]oxolan-2-yl]methyl]benzonitrile?
3-[[(2S,5R)-5-[[2-methoxyethyl(methyl)amino]methyl]oxolan-2-yl]methyl]benzonitrile has a molecular weight of 288.39 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,5R)-5-[[2-methoxyethyl(methyl)amino]methyl]oxolan-2-yl]methyl]benzonitrile is sourced from PubChem (CID 56897592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).