3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile

C16H24N2O3 — CID 104563017

IUPAC3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile
SMILESCOCCOCCOCCN(C)Cc1cccc(C#N)c1
InChIInChI=1S/C16H24N2O3/c1-18(6-7-20-10-11-21-9-8-19-2)14-16-5-3-4-15(12-16)13-17/h3-5,12H,6-11,14H2,1-2H3
InChIKeyIPVZQVNCMGYCIX-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.67
Rot. Bonds11

About 3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile

3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile (PubChem CID 104563017) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile
PubChem CID104563017
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile
SMILESCOCCOCCOCCN(C)Cc1cccc(C#N)c1
InChIInChI=1S/C16H24N2O3/c1-18(6-7-20-10-11-21-9-8-19-2)14-16-5-3-4-15(12-16)13-17/h3-5,12H,6-11,14H2,1-2H3
InChIKeyIPVZQVNCMGYCIX-UHFFFAOYSA-N
XLogP1.67
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzonitrile
CID 103409783
3-[[methyl(2-phenoxyethyl)amino]methyl]benzonitrile
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3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]aniline
CID 104563895
3-[[methyl-[3-(2-phenylethoxy)propyl]amino]methyl]benzonitrile
CID 87013174
N-[(3-cyanophenyl)methyl]-2-methoxy-N-methylethanesulfonamide
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3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
3-[[2-(2-aminophenoxy)ethyl-methylamino]methyl]benzonitrile
CID 62971110
3-[[methyl(pentyl)amino]methyl]benzonitrile
CID 43294880
3-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile
CID 62843600
3-[3-(2-methoxyethoxy)propyl-methylamino]benzonitrile
CID 103409785
3-[[2-(2,5-dichlorophenoxy)ethyl-methylamino]methyl]benzonitrile
CID 112820101
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile (CID 104563017) is 3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile is COCCOCCOCCN(C)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile?
The InChIKey is IPVZQVNCMGYCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-18(6-7-20-10-11-21-9-8-19-2)14-16-5-3-4-15(12-16)13-17/h3-5,12H,6-11,14H2,1-2H3.
What are the key properties of 3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile?
3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile has a molecular weight of 292.38 g/mol, XLogP of 1.67, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile is sourced from PubChem (CID 104563017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).