3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile

C13H18N2O — CID 43288705

IUPAC3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile
SMILESCC(C)N(C)CCOc1cccc(C#N)c1
InChIInChI=1S/C13H18N2O/c1-11(2)15(3)7-8-16-13-6-4-5-12(9-13)10-14/h4-6,9,11H,7-8H2,1-3H3
InChIKeyYBNSXFMBEKNAIU-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.28
Rot. Bonds5

About 3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile

3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile (PubChem CID 43288705) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile
PubChem CID43288705
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile
SMILESCC(C)N(C)CCOc1cccc(C#N)c1
InChIInChI=1S/C13H18N2O/c1-11(2)15(3)7-8-16-13-6-4-5-12(9-13)10-14/h4-6,9,11H,7-8H2,1-3H3
InChIKeyYBNSXFMBEKNAIU-UHFFFAOYSA-N
XLogP2.28
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(diethylamino)ethoxy]benzonitrile
CID 22683313
3-[2-[cyclopropyl(methyl)amino]ethoxy]benzonitrile
CID 43288952
3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile
CID 43288704
3-[2-[ethyl(1-methoxypropan-2-yl)amino]ethoxy]benzonitrile
CID 54949431
3-[2-(3-methylbutoxy)ethoxy]benzonitrile
CID 43289461
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzonitrile
CID 43288713
N-[2-[3-(aminomethyl)phenoxy]ethyl]-N-methylpropan-2-amine
CID 43253419
3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile
CID 43289571
(2S)-N-[2-(3-cyanophenoxy)ethyl]-2-hydroxy-N-methyl-2-phenylacetamide
CID 95908666
3-(2-hydroxypropoxy)benzonitrile
CID 54593211

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile (CID 43288705) is 3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile is CC(C)N(C)CCOc1cccc(C#N)c1.
What is the InChIKey of 3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile?
The InChIKey is YBNSXFMBEKNAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-11(2)15(3)7-8-16-13-6-4-5-12(9-13)10-14/h4-6,9,11H,7-8H2,1-3H3.
What are the key properties of 3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile?
3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile is sourced from PubChem (CID 43288705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).