3-(4-ethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

C17H24N2O — CID 79650276

IUPAC3-(4-ethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCCc1ccc(OC2CCC(C#N)(NC(C)C)C2)cc1
InChIInChI=1S/C17H24N2O/c1-4-14-5-7-15(8-6-14)20-16-9-10-17(11-16,12-18)19-13(2)3/h5-8,13,16,19H,4,9-11H2,1-3H3
InChIKeyNJLLXDDKIUORMT-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.44
Rot. Bonds5

About 3-(4-ethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

3-(4-ethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (PubChem CID 79650276) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-(4-ethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-(4-ethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
PubChem CID79650276
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name3-(4-ethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCCc1ccc(OC2CCC(C#N)(NC(C)C)C2)cc1
InChIInChI=1S/C17H24N2O/c1-4-14-5-7-15(8-6-14)20-16-9-10-17(11-16,12-18)19-13(2)3/h5-8,13,16,19H,4,9-11H2,1-3H3
InChIKeyNJLLXDDKIUORMT-UHFFFAOYSA-N
XLogP3.44
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 3-(4-ethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (CID 79650276) is 3-(4-ethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-(4-ethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-(4-ethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is CCc1ccc(OC2CCC(C#N)(NC(C)C)C2)cc1.
What is the InChIKey of 3-(4-ethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The InChIKey is NJLLXDDKIUORMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-4-14-5-7-15(8-6-14)20-16-9-10-17(11-16,12-18)19-13(2)3/h5-8,13,16,19H,4,9-11H2,1-3H3.
What are the key properties of 3-(4-ethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
3-(4-ethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79650276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).