4-(4-butan-2-ylphenoxy)-2-(ethylamino)butanenitrile

C16H24N2O — CID 107667821

IUPAC4-(4-butan-2-ylphenoxy)-2-(ethylamino)butanenitrile
SMILESCCNC(C#N)CCOc1ccc(C(C)CC)cc1
InChIInChI=1S/C16H24N2O/c1-4-13(3)14-6-8-16(9-7-14)19-11-10-15(12-17)18-5-2/h6-9,13,15,18H,4-5,10-11H2,1-3H3
InChIKeyXBVJWLMEZHYEIS-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.47
Rot. Bonds8

About 4-(4-butan-2-ylphenoxy)-2-(ethylamino)butanenitrile

4-(4-butan-2-ylphenoxy)-2-(ethylamino)butanenitrile (PubChem CID 107667821) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-(4-butan-2-ylphenoxy)-2-(ethylamino)butanenitrile.

Molecular Properties

Compound Name4-(4-butan-2-ylphenoxy)-2-(ethylamino)butanenitrile
PubChem CID107667821
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name4-(4-butan-2-ylphenoxy)-2-(ethylamino)butanenitrile
SMILESCCNC(C#N)CCOc1ccc(C(C)CC)cc1
InChIInChI=1S/C16H24N2O/c1-4-13(3)14-6-8-16(9-7-14)19-11-10-15(12-17)18-5-2/h6-9,13,15,18H,4-5,10-11H2,1-3H3
InChIKeyXBVJWLMEZHYEIS-UHFFFAOYSA-N
XLogP3.47
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(ethylamino)-4-(4-propoxyphenoxy)butanenitrile
CID 63028658
4-(2-butan-2-ylphenoxy)-2-(ethylamino)butanenitrile
CID 55143340
3-(4-butan-2-ylphenoxy)-2-(methylamino)propanenitrile
CID 107667837
2-(ethylamino)-4-(3-propan-2-ylphenoxy)butanenitrile
CID 63027246
4-(3,4-difluorophenoxy)-2-(ethylamino)butanenitrile
CID 55144879
4-(3,5-dimethoxyphenoxy)-2-(ethylamino)butanenitrile
CID 55168643
2-(4-butan-2-ylphenoxy)-N-methylethanamine
CID 107664179
(2S)-N-[3-[4-[(2R)-butan-2-yl]phenoxy]propyl]butan-2-amine
CID 2182699
4-(4-ethoxyphenoxy)-2-(propan-2-ylamino)butanenitrile
CID 63028231
5-(4-butan-2-ylphenoxy)-N-ethylpentan-1-amine
CID 107668328
6-(4-butan-2-ylphenoxy)hexan-3-amine
CID 107664234
2-(ethylamino)-4-propan-2-yloxybutanenitrile
CID 63029764

Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylphenoxy)-2-(ethylamino)butanenitrile?
The IUPAC name of 4-(4-butan-2-ylphenoxy)-2-(ethylamino)butanenitrile (CID 107667821) is 4-(4-butan-2-ylphenoxy)-2-(ethylamino)butanenitrile.
What is the SMILES notation for 4-(4-butan-2-ylphenoxy)-2-(ethylamino)butanenitrile?
The canonical SMILES for 4-(4-butan-2-ylphenoxy)-2-(ethylamino)butanenitrile is CCNC(C#N)CCOc1ccc(C(C)CC)cc1.
What is the InChIKey of 4-(4-butan-2-ylphenoxy)-2-(ethylamino)butanenitrile?
The InChIKey is XBVJWLMEZHYEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-4-13(3)14-6-8-16(9-7-14)19-11-10-15(12-17)18-5-2/h6-9,13,15,18H,4-5,10-11H2,1-3H3.
What are the key properties of 4-(4-butan-2-ylphenoxy)-2-(ethylamino)butanenitrile?
4-(4-butan-2-ylphenoxy)-2-(ethylamino)butanenitrile has a molecular weight of 260.38 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-ylphenoxy)-2-(ethylamino)butanenitrile is sourced from PubChem (CID 107667821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).