4-(2-tert-butylphenoxy)-2-(propylamino)butanenitrile

C17H26N2O — CID 63029977

IUPAC4-(2-tert-butylphenoxy)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCOc1ccccc1C(C)(C)C
InChIInChI=1S/C17H26N2O/c1-5-11-19-14(13-18)10-12-20-16-9-7-6-8-15(16)17(2,3)4/h6-9,14,19H,5,10-12H2,1-4H3
InChIKeyURXVAZKGLWUZNT-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.64
Rot. Bonds7

About 4-(2-tert-butylphenoxy)-2-(propylamino)butanenitrile

4-(2-tert-butylphenoxy)-2-(propylamino)butanenitrile (PubChem CID 63029977) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 4-(2-tert-butylphenoxy)-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-(2-tert-butylphenoxy)-2-(propylamino)butanenitrile
PubChem CID63029977
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name4-(2-tert-butylphenoxy)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCOc1ccccc1C(C)(C)C
InChIInChI=1S/C17H26N2O/c1-5-11-19-14(13-18)10-12-20-16-9-7-6-8-15(16)17(2,3)4/h6-9,14,19H,5,10-12H2,1-4H3
InChIKeyURXVAZKGLWUZNT-UHFFFAOYSA-N
XLogP3.64
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(methylamino)-4-[2-(trifluoromethyl)phenoxy]butanenitrile
CID 55143143
4-(3-methoxyphenoxy)-2-(propylamino)butanenitrile
CID 55144295
4-(5-fluoro-2-nitrophenoxy)-2-(propylamino)butanenitrile
CID 63028650
4-[(2-methylpropan-2-yl)oxy]-2-(propylamino)butanenitrile
CID 63028202
4-(3-propan-2-ylphenoxy)-2-(propylamino)butanenitrile
CID 63027244
2-(2-tert-butylphenoxy)-N-ethylethanamine
CID 29015338
N-[2-(2-tert-butylphenoxy)ethyl]-2-methylpropan-2-amine
CID 54797243
1-tert-butyl-2-heptoxybenzene
CID 64763672
4-(2-butan-2-ylphenoxy)-2-(ethylamino)butanenitrile
CID 55143340
4-(2-methoxy-5-nitrophenoxy)-2-(propylamino)butanenitrile
CID 63030008
4-(2-tert-butylphenoxy)-2-methylbutan-1-amine
CID 112508268
4-(4-fluorophenyl)sulfanyl-2-(propylamino)butanenitrile
CID 63055475

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylphenoxy)-2-(propylamino)butanenitrile?
The IUPAC name of 4-(2-tert-butylphenoxy)-2-(propylamino)butanenitrile (CID 63029977) is 4-(2-tert-butylphenoxy)-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-(2-tert-butylphenoxy)-2-(propylamino)butanenitrile?
The canonical SMILES for 4-(2-tert-butylphenoxy)-2-(propylamino)butanenitrile is CCCNC(C#N)CCOc1ccccc1C(C)(C)C.
What is the InChIKey of 4-(2-tert-butylphenoxy)-2-(propylamino)butanenitrile?
The InChIKey is URXVAZKGLWUZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-5-11-19-14(13-18)10-12-20-16-9-7-6-8-15(16)17(2,3)4/h6-9,14,19H,5,10-12H2,1-4H3.
What are the key properties of 4-(2-tert-butylphenoxy)-2-(propylamino)butanenitrile?
4-(2-tert-butylphenoxy)-2-(propylamino)butanenitrile has a molecular weight of 274.41 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylphenoxy)-2-(propylamino)butanenitrile is sourced from PubChem (CID 63029977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).