4-[1-(2-ethoxyethylamino)ethyl]benzonitrile

C13H18N2O — CID 43590856

IUPAC4-[1-(2-ethoxyethylamino)ethyl]benzonitrile
SMILESCCOCCNC(C)c1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O/c1-3-16-9-8-15-11(2)13-6-4-12(10-14)5-7-13/h4-7,11,15H,3,8-9H2,1-2H3
InChIKeyCTCMLMVYSDIKIE-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.25
Rot. Bonds6

About 4-[1-(2-ethoxyethylamino)ethyl]benzonitrile

4-[1-(2-ethoxyethylamino)ethyl]benzonitrile (PubChem CID 43590856) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-[1-(2-ethoxyethylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(2-ethoxyethylamino)ethyl]benzonitrile
PubChem CID43590856
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-[1-(2-ethoxyethylamino)ethyl]benzonitrile
SMILESCCOCCNC(C)c1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O/c1-3-16-9-8-15-11(2)13-6-4-12(10-14)5-7-13/h4-7,11,15H,3,8-9H2,1-2H3
InChIKeyCTCMLMVYSDIKIE-UHFFFAOYSA-N
XLogP2.25
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzonitrile
CID 61490433
(1R)-1-(4-chlorophenyl)-N-(2-ethoxyethyl)ethanamine
CID 81353277
2-[1-(4-cyanophenyl)ethylamino]ethyl carbamate
CID 83209725
2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]ethyl butanoate
CID 174681096
N-(2-ethoxyethyl)-1-(4-phenylphenyl)ethanamine
CID 43403695
1-[4-(difluoromethoxy)phenyl]-N-(2-ethoxyethyl)ethanamine
CID 43590705
4-[1-[2-[methyl(propan-2-yl)amino]ethylamino]ethyl]benzonitrile
CID 55097943
4-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]benzonitrile
CID 103921220
4-[1-[(3-hydroxy-4-methoxybutyl)amino]ethyl]benzonitrile
CID 103922135
4-[1-(2-pyrazol-1-ylethylamino)ethyl]benzonitrile
CID 54951278
4-[1-(5-methylhexylamino)ethyl]benzonitrile
CID 79040522
3-[1-(4-cyanophenyl)ethylamino]-N,N-dimethylpropanamide
CID 54934619

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-ethoxyethylamino)ethyl]benzonitrile?
The IUPAC name of 4-[1-(2-ethoxyethylamino)ethyl]benzonitrile (CID 43590856) is 4-[1-(2-ethoxyethylamino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(2-ethoxyethylamino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(2-ethoxyethylamino)ethyl]benzonitrile is CCOCCNC(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(2-ethoxyethylamino)ethyl]benzonitrile?
The InChIKey is CTCMLMVYSDIKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-3-16-9-8-15-11(2)13-6-4-12(10-14)5-7-13/h4-7,11,15H,3,8-9H2,1-2H3.
What are the key properties of 4-[1-(2-ethoxyethylamino)ethyl]benzonitrile?
4-[1-(2-ethoxyethylamino)ethyl]benzonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-ethoxyethylamino)ethyl]benzonitrile is sourced from PubChem (CID 43590856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).