3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzonitrile

C15H22N2O2 — CID 103409783

IUPAC3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzonitrile
SMILESCOCCOCCCN(C)Cc1cccc(C#N)c1
InChIInChI=1S/C15H22N2O2/c1-17(7-4-8-19-10-9-18-2)13-15-6-3-5-14(11-15)12-16/h3,5-6,11H,4,7-10,13H2,1-2H3
InChIKeyCMGFVKRKWWWZJD-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.04
Rot. Bonds9

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

3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzonitrile (PubChem CID 103409783) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzonitrile
PubChem CID103409783
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzonitrile
SMILESCOCCOCCCN(C)Cc1cccc(C#N)c1
InChIInChI=1S/C15H22N2O2/c1-17(7-4-8-19-10-9-18-2)13-15-6-3-5-14(11-15)12-16/h3,5-6,11H,4,7-10,13H2,1-2H3
InChIKeyCMGFVKRKWWWZJD-UHFFFAOYSA-N
XLogP2.04
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile
CID 104563017
3-[[methyl-[3-(2-phenylethoxy)propyl]amino]methyl]benzonitrile
CID 87013174
3-[3-(2-methoxyethoxy)propyl-methylamino]benzonitrile
CID 103409785
3-[[methyl(pentyl)amino]methyl]benzonitrile
CID 43294880
3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzenecarbothioamide
CID 103409817
3-[[methyl(2-phenoxyethyl)amino]methyl]benzonitrile
CID 60641547
N-[(3-cyanophenyl)methyl]-2-methoxy-N-methylethanesulfonamide
CID 55153232
3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
2-amino-N-[(3-cyanophenyl)methyl]-5-methoxy-N-methylpentanamide
CID 81083572
3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]aniline
CID 104563895
3-[[2-(2-aminophenoxy)ethyl-methylamino]methyl]benzonitrile
CID 62971110
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzonitrile (CID 103409783) is 3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzonitrile is COCCOCCCN(C)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzonitrile?
The InChIKey is CMGFVKRKWWWZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-17(7-4-8-19-10-9-18-2)13-15-6-3-5-14(11-15)12-16/h3,5-6,11H,4,7-10,13H2,1-2H3.
What are the key properties of 3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzonitrile?
3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzonitrile has a molecular weight of 262.35 g/mol, XLogP of 2.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzonitrile is sourced from PubChem (CID 103409783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).