5-[2-fluoro-6-(propylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile

C17H25FN2O — CID 115953409

IUPAC5-[2-fluoro-6-(propylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
SMILESCCCNCc1cccc(F)c1OCCCC(C)(C)C#N
InChIInChI=1S/C17H25FN2O/c1-4-10-20-12-14-7-5-8-15(18)16(14)21-11-6-9-17(2,3)13-19/h5,7-8,20H,4,6,9-12H2,1-3H3
InChIKeyOMKMDGAPWMAZMF-UHFFFAOYSA-N
MW292.40 g/mol
LogP4.03
Rot. Bonds9

About 5-[2-fluoro-6-(propylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile

5-[2-fluoro-6-(propylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile (PubChem CID 115953409) has the molecular formula C17H25FN2O and a molecular weight of 292.40 g/mol. Its IUPAC name is 5-[2-fluoro-6-(propylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[2-fluoro-6-(propylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
PubChem CID115953409
Molecular FormulaC17H25FN2O
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Name5-[2-fluoro-6-(propylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
SMILESCCCNCc1cccc(F)c1OCCCC(C)(C)C#N
InChIInChI=1S/C17H25FN2O/c1-4-10-20-12-14-7-5-8-15(18)16(14)21-11-6-9-17(2,3)13-19/h5,7-8,20H,4,6,9-12H2,1-3H3
InChIKeyOMKMDGAPWMAZMF-UHFFFAOYSA-N
XLogP4.03
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[2-(ethylaminomethyl)-6-fluorophenoxy]-2,2-dimethylhexanenitrile
CID 106708883
5-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpentanenitrile
CID 115955004
N-[(2-butoxy-3-fluorophenyl)methyl]propan-1-amine
CID 112609722
N-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]propan-1-amine
CID 115953414
4-[2-methoxy-6-(propylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65246924
N-[[3-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine
CID 115953412
N-[(2-but-3-enoxy-3-fluorophenyl)methyl]propan-1-amine
CID 112609732
N-[(2-but-3-ynoxy-3-fluorophenyl)methyl]propan-1-amine
CID 112609711
4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 112613920
N-[(3-fluoro-2-pentoxyphenyl)methyl]-2-methoxyethanamine
CID 112610863
2,2-dimethyl-5-[4-(propylaminomethyl)phenoxy]pentanenitrile
CID 65256293
4-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylbutanenitrile
CID 112609120

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-(propylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[2-fluoro-6-(propylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile (CID 115953409) is 5-[2-fluoro-6-(propylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[2-fluoro-6-(propylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[2-fluoro-6-(propylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile is CCCNCc1cccc(F)c1OCCCC(C)(C)C#N.
What is the InChIKey of 5-[2-fluoro-6-(propylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile?
The InChIKey is OMKMDGAPWMAZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O/c1-4-10-20-12-14-7-5-8-15(18)16(14)21-11-6-9-17(2,3)13-19/h5,7-8,20H,4,6,9-12H2,1-3H3.
What are the key properties of 5-[2-fluoro-6-(propylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile?
5-[2-fluoro-6-(propylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile has a molecular weight of 292.40 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-(propylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 115953409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).