3-(4-butan-2-ylphenoxy)-2-(methylamino)propanenitrile

C14H20N2O — CID 107667837

IUPAC3-(4-butan-2-ylphenoxy)-2-(methylamino)propanenitrile
SMILESCCC(C)c1ccc(OCC(C#N)NC)cc1
InChIInChI=1S/C14H20N2O/c1-4-11(2)12-5-7-14(8-6-12)17-10-13(9-15)16-3/h5-8,11,13,16H,4,10H2,1-3H3
InChIKeySWLWEWQIZFNKPH-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.69
Rot. Bonds6

About 3-(4-butan-2-ylphenoxy)-2-(methylamino)propanenitrile

3-(4-butan-2-ylphenoxy)-2-(methylamino)propanenitrile (PubChem CID 107667837) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenoxy)-2-(methylamino)propanenitrile.

Molecular Properties

Compound Name3-(4-butan-2-ylphenoxy)-2-(methylamino)propanenitrile
PubChem CID107667837
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-(4-butan-2-ylphenoxy)-2-(methylamino)propanenitrile
SMILESCCC(C)c1ccc(OCC(C#N)NC)cc1
InChIInChI=1S/C14H20N2O/c1-4-11(2)12-5-7-14(8-6-12)17-10-13(9-15)16-3/h5-8,11,13,16H,4,10H2,1-3H3
InChIKeySWLWEWQIZFNKPH-UHFFFAOYSA-N
XLogP2.69
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-butan-2-ylphenoxy)-2-(ethylamino)butanenitrile
CID 107667821
2-(4-butan-2-ylphenoxy)-N-methylethanamine
CID 107664179
1-(4-butan-2-ylphenoxy)butan-2-amine
CID 107664163
5-(4-butan-2-ylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 107667825
2-[(4-butan-2-ylphenoxy)methyl]butane-1-thiol
CID 107669472
1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene
CID 70947393
2-amino-5-(4-butan-2-ylphenoxy)-2-ethylpentanenitrile
CID 107667835
3-(4-butan-2-ylphenoxy)-2-methylpropanamide
CID 107669112
1-butan-2-yl-4-(2-cyclopropyloxyethoxy)benzene
CID 166703301
(2S)-N-[3-[4-[(2R)-butan-2-yl]phenoxy]propyl]butan-2-amine
CID 2182699
1-(4-butan-2-ylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 107664435
1-[(2R)-butan-2-yl]-4-[2-[2-(4-methoxyphenoxy)ethoxy]ethoxy]benzene
CID 2282958

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylphenoxy)-2-(methylamino)propanenitrile?
The IUPAC name of 3-(4-butan-2-ylphenoxy)-2-(methylamino)propanenitrile (CID 107667837) is 3-(4-butan-2-ylphenoxy)-2-(methylamino)propanenitrile.
What is the SMILES notation for 3-(4-butan-2-ylphenoxy)-2-(methylamino)propanenitrile?
The canonical SMILES for 3-(4-butan-2-ylphenoxy)-2-(methylamino)propanenitrile is CCC(C)c1ccc(OCC(C#N)NC)cc1.
What is the InChIKey of 3-(4-butan-2-ylphenoxy)-2-(methylamino)propanenitrile?
The InChIKey is SWLWEWQIZFNKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-4-11(2)12-5-7-14(8-6-12)17-10-13(9-15)16-3/h5-8,11,13,16H,4,10H2,1-3H3.
What are the key properties of 3-(4-butan-2-ylphenoxy)-2-(methylamino)propanenitrile?
3-(4-butan-2-ylphenoxy)-2-(methylamino)propanenitrile has a molecular weight of 232.33 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylphenoxy)-2-(methylamino)propanenitrile is sourced from PubChem (CID 107667837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).