2-amino-2-ethyl-5-(2-fluoro-5-methylphenoxy)pentanenitrile

C14H19FN2O — CID 106804842

IUPAC2-amino-2-ethyl-5-(2-fluoro-5-methylphenoxy)pentanenitrile
SMILESCCC(N)(C#N)CCCOc1cc(C)ccc1F
InChIInChI=1S/C14H19FN2O/c1-3-14(17,10-16)7-4-8-18-13-9-11(2)5-6-12(13)15/h5-6,9H,3-4,7-8,17H2,1-2H3
InChIKeyOSDRNQQQZNBQST-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.92
Rot. Bonds6

About 2-amino-2-ethyl-5-(2-fluoro-5-methylphenoxy)pentanenitrile

2-amino-2-ethyl-5-(2-fluoro-5-methylphenoxy)pentanenitrile (PubChem CID 106804842) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-amino-2-ethyl-5-(2-fluoro-5-methylphenoxy)pentanenitrile.

Molecular Properties

Compound Name2-amino-2-ethyl-5-(2-fluoro-5-methylphenoxy)pentanenitrile
PubChem CID106804842
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name2-amino-2-ethyl-5-(2-fluoro-5-methylphenoxy)pentanenitrile
SMILESCCC(N)(C#N)CCCOc1cc(C)ccc1F
InChIInChI=1S/C14H19FN2O/c1-3-14(17,10-16)7-4-8-18-13-9-11(2)5-6-12(13)15/h5-6,9H,3-4,7-8,17H2,1-2H3
InChIKeyOSDRNQQQZNBQST-UHFFFAOYSA-N
XLogP2.92
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.92
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

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CID 24711633
3-Ethoxybenzonitrile
CID 91283
3-(Trifluoromethyl)phenoxyacetonitrile
CID 137446
4-Hexyloxyphthalonitrile
CID 538284
4-Fluoro-3-methoxybenzonitrile
CID 2737365
2-Fluoro-5-methoxybenzonitrile
CID 2774546
2,6-Difluoro-3-nonoxybenzonitrile
CID 118525272
3-(3-(Pentyloxy)phenyl)propan-1-amine
CID 58027531
3-Fluoro-5-methoxybenzonitrile
CID 10630684
3-Propoxybenzonitrile
CID 18676223
4-Ethoxy-2-fluorobenzonitrile
CID 21846099
3-(Propan-2-yloxy)benzonitrile
CID 22344016

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-ethyl-5-(2-fluoro-5-methylphenoxy)pentanenitrile?
The IUPAC name of 2-amino-2-ethyl-5-(2-fluoro-5-methylphenoxy)pentanenitrile (CID 106804842) is 2-amino-2-ethyl-5-(2-fluoro-5-methylphenoxy)pentanenitrile.
What is the SMILES notation for 2-amino-2-ethyl-5-(2-fluoro-5-methylphenoxy)pentanenitrile?
The canonical SMILES for 2-amino-2-ethyl-5-(2-fluoro-5-methylphenoxy)pentanenitrile is CCC(N)(C#N)CCCOc1cc(C)ccc1F.
What is the InChIKey of 2-amino-2-ethyl-5-(2-fluoro-5-methylphenoxy)pentanenitrile?
The InChIKey is OSDRNQQQZNBQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-3-14(17,10-16)7-4-8-18-13-9-11(2)5-6-12(13)15/h5-6,9H,3-4,7-8,17H2,1-2H3.
What are the key properties of 2-amino-2-ethyl-5-(2-fluoro-5-methylphenoxy)pentanenitrile?
2-amino-2-ethyl-5-(2-fluoro-5-methylphenoxy)pentanenitrile has a molecular weight of 250.32 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-ethyl-5-(2-fluoro-5-methylphenoxy)pentanenitrile is sourced from PubChem (CID 106804842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).