4-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)butanenitrile

C15H21FN2O — CID 64854867

IUPAC4-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)butanenitrile
SMILESCCCNC(C)(C#N)CCOc1cc(C)ccc1F
InChIInChI=1S/C15H21FN2O/c1-4-8-18-15(3,11-17)7-9-19-14-10-12(2)5-6-13(14)16/h5-6,10,18H,4,7-9H2,1-3H3
InChIKeyPTHHXZJPTYMGQS-UHFFFAOYSA-N
MW264.34 g/mol
LogP3.18
Rot. Bonds7

About 4-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)butanenitrile

4-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)butanenitrile (PubChem CID 64854867) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is 4-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)butanenitrile
PubChem CID64854867
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name4-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)butanenitrile
SMILESCCCNC(C)(C#N)CCOc1cc(C)ccc1F
InChIInChI=1S/C15H21FN2O/c1-4-8-18-15(3,11-17)7-9-19-14-10-12(2)5-6-13(14)16/h5-6,10,18H,4,7-9H2,1-3H3
InChIKeyPTHHXZJPTYMGQS-UHFFFAOYSA-N
XLogP3.18
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-fluoro-5-methylphenoxy)-2-methyl-2-(methylamino)propanenitrile
CID 64853489
2-(cyclopropylamino)-5-(2-fluoro-5-methylphenoxy)-2-methylpentanenitrile
CID 64855633
2-amino-2-ethyl-5-(2-fluoro-5-methylphenoxy)pentanenitrile
CID 106804842
ethane;1-fluoro-4-methyl-2-propoxybenzene
CID 162531945
methyl 4-(2,5-difluorophenoxy)-2-methyl-2-(propylamino)butanoate
CID 63269935
N-ethyl-2-(2-fluoro-5-methylphenoxy)ethanamine
CID 64855008
2-(ethylamino)-4-(2-fluoro-5-methylphenoxy)-2-methylpentanenitrile
CID 64854871
2-(ethylamino)-6-(2-fluoro-5-methylphenoxy)-2-methylhexanoic acid
CID 64854490
1-fluoro-4-methyl-2-(4,4,4-trifluorobutoxy)benzene
CID 115518687
5-(2-fluoro-5-methylphenoxy)-N-propylpentan-2-amine
CID 64854811
2-(ethylamino)-2-methyl-4-(2,3,5,6-tetrafluorophenoxy)butanenitrile
CID 103289965
4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 102983469

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)butanenitrile?
The IUPAC name of 4-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)butanenitrile (CID 64854867) is 4-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)butanenitrile?
The canonical SMILES for 4-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)butanenitrile is CCCNC(C)(C#N)CCOc1cc(C)ccc1F.
What is the InChIKey of 4-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)butanenitrile?
The InChIKey is PTHHXZJPTYMGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-4-8-18-15(3,11-17)7-9-19-14-10-12(2)5-6-13(14)16/h5-6,10,18H,4,7-9H2,1-3H3.
What are the key properties of 4-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)butanenitrile?
4-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)butanenitrile has a molecular weight of 264.34 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)butanenitrile is sourced from PubChem (CID 64854867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).