3-[1-[2-[2-(dimethylamino)ethoxy]ethylamino]ethyl]benzonitrile

C15H23N3O — CID 107094098

IUPAC3-[1-[2-[2-(dimethylamino)ethoxy]ethylamino]ethyl]benzonitrile
SMILESCC(NCCOCCN(C)C)c1cccc(C#N)c1
InChIInChI=1S/C15H23N3O/c1-13(15-6-4-5-14(11-15)12-16)17-7-9-19-10-8-18(2)3/h4-6,11,13,17H,7-10H2,1-3H3
InChIKeyFOZHHAYXIOPAIA-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.79
Rot. Bonds8

About 3-[1-[2-[2-(dimethylamino)ethoxy]ethylamino]ethyl]benzonitrile

3-[1-[2-[2-(dimethylamino)ethoxy]ethylamino]ethyl]benzonitrile (PubChem CID 107094098) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-[1-[2-[2-(dimethylamino)ethoxy]ethylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[2-[2-(dimethylamino)ethoxy]ethylamino]ethyl]benzonitrile
PubChem CID107094098
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name3-[1-[2-[2-(dimethylamino)ethoxy]ethylamino]ethyl]benzonitrile
SMILESCC(NCCOCCN(C)C)c1cccc(C#N)c1
InChIInChI=1S/C15H23N3O/c1-13(15-6-4-5-14(11-15)12-16)17-7-9-19-10-8-18(2)3/h4-6,11,13,17H,7-10H2,1-3H3
InChIKeyFOZHHAYXIOPAIA-UHFFFAOYSA-N
XLogP1.79
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[1-[2-[2-(dimethylamino)ethoxy]ethylamino]ethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(2-methoxyethylamino)ethyl]benzonitrile
CID 43756311
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
3-[1-[2-[ethyl(propyl)amino]ethylamino]ethyl]benzonitrile
CID 103921686
3-[(1R)-1-(ethylamino)ethyl]benzonitrile
CID 93280862
3-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1,1-dimethylurea
CID 83116828
N-[2-[2-(dimethylamino)ethoxy]ethyl]-1-(3,5-dimethylphenyl)ethanamine
CID 107094322
N-[2-[2-(dimethylamino)ethoxy]ethyl]-1-(4-propan-2-yloxyphenyl)ethanamine
CID 107094233
2-[1-(3-cyanophenyl)ethylamino]ethylurea
CID 83110158
1-(3-bromo-4-methoxyphenyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]ethanamine
CID 107094299
3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile
CID 102903956
N-[2-[2-(dimethylamino)ethoxy]ethyl]-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 107094093
3-[1-(cyclobutylmethylamino)ethyl]benzonitrile
CID 43775260

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[2-(dimethylamino)ethoxy]ethylamino]ethyl]benzonitrile?
The IUPAC name of 3-[1-[2-[2-(dimethylamino)ethoxy]ethylamino]ethyl]benzonitrile (CID 107094098) is 3-[1-[2-[2-(dimethylamino)ethoxy]ethylamino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[2-[2-(dimethylamino)ethoxy]ethylamino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[2-[2-(dimethylamino)ethoxy]ethylamino]ethyl]benzonitrile is CC(NCCOCCN(C)C)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-[2-[2-(dimethylamino)ethoxy]ethylamino]ethyl]benzonitrile?
The InChIKey is FOZHHAYXIOPAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-13(15-6-4-5-14(11-15)12-16)17-7-9-19-10-8-18(2)3/h4-6,11,13,17H,7-10H2,1-3H3.
What are the key properties of 3-[1-[2-[2-(dimethylamino)ethoxy]ethylamino]ethyl]benzonitrile?
3-[1-[2-[2-(dimethylamino)ethoxy]ethylamino]ethyl]benzonitrile has a molecular weight of 261.37 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[2-(dimethylamino)ethoxy]ethylamino]ethyl]benzonitrile is sourced from PubChem (CID 107094098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).