3-octoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

C17H32N2O — CID 79639620

IUPAC3-octoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCCCCCCCCOC1CCC(C#N)(NC(C)C)C1
InChIInChI=1S/C17H32N2O/c1-4-5-6-7-8-9-12-20-16-10-11-17(13-16,14-18)19-15(2)3/h15-16,19H,4-13H2,1-3H3
InChIKeyYJNFLWUHHSNKEF-UHFFFAOYSA-N
MW280.46 g/mol
LogP4.18
Rot. Bonds10

About 3-octoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

3-octoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (PubChem CID 79639620) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is 3-octoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-octoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
PubChem CID79639620
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name3-octoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCCCCCCCCOC1CCC(C#N)(NC(C)C)C1
InChIInChI=1S/C17H32N2O/c1-4-5-6-7-8-9-12-20-16-10-11-17(13-16,14-18)19-15(2)3/h15-16,19H,4-13H2,1-3H3
InChIKeyYJNFLWUHHSNKEF-UHFFFAOYSA-N
XLogP4.18
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 54.18
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

3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79638882
1-(propan-2-ylamino)-3-(4,4,4-trifluorobutoxy)cyclopentane-1-carbonitrile
CID 82789002
3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 112588934
3-(3-phenylpropoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79644602
3-(2-ethoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79625305
3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79625682
3-methoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639311
3-(2-butoxyethoxy)-1-(propylamino)cyclopentane-1-carbonitrile
CID 79639894
3-[2-(2-methoxyethoxy)ethoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 104564889
3-hexoxy-1-(propan-2-ylamino)cyclopentane-1-carboxamide
CID 79649116
methyl 3-pentoxy-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79648776
[3-octoxy-1-(propan-2-ylamino)cyclohexyl]methanol
CID 79638608

Frequently Asked Questions

What is the IUPAC name of 3-octoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 3-octoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (CID 79639620) is 3-octoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-octoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-octoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is CCCCCCCCOC1CCC(C#N)(NC(C)C)C1.
What is the InChIKey of 3-octoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The InChIKey is YJNFLWUHHSNKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-4-5-6-7-8-9-12-20-16-10-11-17(13-16,14-18)19-15(2)3/h15-16,19H,4-13H2,1-3H3.
What are the key properties of 3-octoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
3-octoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile has a molecular weight of 280.46 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79639620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).