4-[2-[3,3-dimethylbutan-2-yl(methyl)amino]ethoxy]benzonitrile

C16H24N2O — CID 54942841

IUPAC4-[2-[3,3-dimethylbutan-2-yl(methyl)amino]ethoxy]benzonitrile
SMILESCC(N(C)CCOc1ccc(C#N)cc1)C(C)(C)C
InChIInChI=1S/C16H24N2O/c1-13(16(2,3)4)18(5)10-11-19-15-8-6-14(12-17)7-9-15/h6-9,13H,10-11H2,1-5H3
InChIKeyIYIATHRIUTWUNA-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.30
Rot. Bonds5

About 4-[2-[3,3-dimethylbutan-2-yl(methyl)amino]ethoxy]benzonitrile

4-[2-[3,3-dimethylbutan-2-yl(methyl)amino]ethoxy]benzonitrile (PubChem CID 54942841) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-[2-[3,3-dimethylbutan-2-yl(methyl)amino]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[3,3-dimethylbutan-2-yl(methyl)amino]ethoxy]benzonitrile
PubChem CID54942841
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name4-[2-[3,3-dimethylbutan-2-yl(methyl)amino]ethoxy]benzonitrile
SMILESCC(N(C)CCOc1ccc(C#N)cc1)C(C)(C)C
InChIInChI=1S/C16H24N2O/c1-13(16(2,3)4)18(5)10-11-19-15-8-6-14(12-17)7-9-15/h6-9,13H,10-11H2,1-5H3
InChIKeyIYIATHRIUTWUNA-UHFFFAOYSA-N
XLogP3.30
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzonitrile
CID 113339720
N-[2-[4-(aminomethyl)phenoxy]ethyl]-N,3,3-trimethylbutan-2-amine
CID 55006989
3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile
CID 43288705
4-[2-[ethyl(2-methylbutyl)amino]ethoxy]benzonitrile
CID 79477641
N-(4-cyanophenyl)-2-[methyl(2-phenoxyethyl)amino]propanamide
CID 17437572
4-[3-[1-(dimethylamino)propan-2-yl-ethylamino]propoxy]benzonitrile
CID 103188933
2-[2-(4-cyanophenoxy)ethyl-methylamino]-N,N-diethylacetamide
CID 60696515
3-[2-(4-cyanophenoxy)ethyl-propan-2-ylamino]propanoic acid
CID 60838663
3-[tert-butyl-[2-(4-cyanophenoxy)ethyl]amino]propanoic acid
CID 60833201
4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
2-(4-cyanophenoxy)-N-methyl-N-(2-phenoxyethyl)propanamide
CID 51156822
4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile
CID 20986224

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,3-dimethylbutan-2-yl(methyl)amino]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[3,3-dimethylbutan-2-yl(methyl)amino]ethoxy]benzonitrile (CID 54942841) is 4-[2-[3,3-dimethylbutan-2-yl(methyl)amino]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[3,3-dimethylbutan-2-yl(methyl)amino]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[3,3-dimethylbutan-2-yl(methyl)amino]ethoxy]benzonitrile is CC(N(C)CCOc1ccc(C#N)cc1)C(C)(C)C.
What is the InChIKey of 4-[2-[3,3-dimethylbutan-2-yl(methyl)amino]ethoxy]benzonitrile?
The InChIKey is IYIATHRIUTWUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-13(16(2,3)4)18(5)10-11-19-15-8-6-14(12-17)7-9-15/h6-9,13H,10-11H2,1-5H3.
What are the key properties of 4-[2-[3,3-dimethylbutan-2-yl(methyl)amino]ethoxy]benzonitrile?
4-[2-[3,3-dimethylbutan-2-yl(methyl)amino]ethoxy]benzonitrile has a molecular weight of 260.38 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,3-dimethylbutan-2-yl(methyl)amino]ethoxy]benzonitrile is sourced from PubChem (CID 54942841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).