3-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile

C14H21N3O — CID 62843600

IUPAC3-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile
SMILESCOCCN(C)CCNCc1cccc(C#N)c1
InChIInChI=1S/C14H21N3O/c1-17(8-9-18-2)7-6-16-12-14-5-3-4-13(10-14)11-15/h3-5,10,16H,6-9,12H2,1-2H3
InChIKeyIUGWRGSIGBRMLT-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.23
Rot. Bonds8

About 3-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile

3-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile (PubChem CID 62843600) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile
PubChem CID62843600
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile
SMILESCOCCN(C)CCNCc1cccc(C#N)c1
InChIInChI=1S/C14H21N3O/c1-17(8-9-18-2)7-6-16-12-14-5-3-4-13(10-14)11-15/h3-5,10,16H,6-9,12H2,1-2H3
InChIKeyIUGWRGSIGBRMLT-UHFFFAOYSA-N
XLogP1.23
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(3-methoxypropylamino)methyl]benzonitrile
CID 28673378
N'-(2-methoxyethyl)-N'-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 62844290
3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride
CID 47002374
3-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile
CID 62843294
N'-(2-methoxyethyl)-N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 62845370
1-[(3-cyanophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111652384
3-[[3-[benzyl(methyl)amino]propylamino]methyl]benzonitrile
CID 43824534
3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile
CID 104563017
3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60751688
N-[(3-cyanophenyl)methyl]-2-methoxyethanesulfonamide
CID 55062177
N-[(4-ethylphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62844461
3-[[(2S,5R)-5-[[2-methoxyethyl(methyl)amino]methyl]oxolan-2-yl]methyl]benzonitrile
CID 56897592

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile?
The IUPAC name of 3-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile (CID 62843600) is 3-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile is COCCN(C)CCNCc1cccc(C#N)c1.
What is the InChIKey of 3-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile?
The InChIKey is IUGWRGSIGBRMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-17(8-9-18-2)7-6-16-12-14-5-3-4-13(10-14)11-15/h3-5,10,16H,6-9,12H2,1-2H3.
What are the key properties of 3-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile?
3-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile has a molecular weight of 247.34 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile is sourced from PubChem (CID 62843600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).