3-(3,4-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

C17H24N2O — CID 79650437

IUPAC3-(3,4-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCc1ccc(OC2CCC(C#N)(NC(C)C)C2)cc1C
InChIInChI=1S/C17H24N2O/c1-12(2)19-17(11-18)8-7-16(10-17)20-15-6-5-13(3)14(4)9-15/h5-6,9,12,16,19H,7-8,10H2,1-4H3
InChIKeyVXDOIZUNMZQNNZ-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.50
Rot. Bonds4

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

3-(3,4-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (PubChem CID 79650437) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-(3,4-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-(3,4-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
PubChem CID79650437
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name3-(3,4-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCc1ccc(OC2CCC(C#N)(NC(C)C)C2)cc1C
InChIInChI=1S/C17H24N2O/c1-12(2)19-17(11-18)8-7-16(10-17)20-15-6-5-13(3)14(4)9-15/h5-6,9,12,16,19H,7-8,10H2,1-4H3
InChIKeyVXDOIZUNMZQNNZ-UHFFFAOYSA-N
XLogP3.50
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650522
3-(4-ethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650276
3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79649732
3-(4-nitrophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79644592
1-(ethylamino)-3-(3-methyl-4-propan-2-ylphenoxy)cyclopentane-1-carbonitrile
CID 79644348
3-methoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639311
3-(2-fluoro-5-methylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650689
3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79626579
3-(3,5-dimethylphenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile
CID 79649725
3-(4-ethylphenoxy)-1-(methylamino)cyclopentane-1-carbonitrile
CID 79650115
3-(2,3-dihydro-1H-inden-5-yloxy)-1-(methylamino)cyclohexane-1-carbonitrile
CID 79625837
3-(1,3-benzodioxol-5-yloxy)-1-(cyclopropylamino)cyclopentane-1-carbonitrile
CID 79639746

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 3-(3,4-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (CID 79650437) is 3-(3,4-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-(3,4-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-(3,4-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is Cc1ccc(OC2CCC(C#N)(NC(C)C)C2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The InChIKey is VXDOIZUNMZQNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-12(2)19-17(11-18)8-7-16(10-17)20-15-6-5-13(3)14(4)9-15/h5-6,9,12,16,19H,7-8,10H2,1-4H3.
What are the key properties of 3-(3,4-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
3-(3,4-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79650437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).