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

C18H26N2O — CID 79644602

IUPAC3-(3-phenylpropoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCC(OCCCc2ccccc2)C1
InChIInChI=1S/C18H26N2O/c1-15(2)20-18(14-19)11-10-17(13-18)21-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,15,17,20H,6,9-13H2,1-2H3
InChIKeyGEQAJEDZTIMEHO-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.45
Rot. Bonds7

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

3-(3-phenylpropoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (PubChem CID 79644602) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-(3-phenylpropoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-(3-phenylpropoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
PubChem CID79644602
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name3-(3-phenylpropoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCC(OCCCc2ccccc2)C1
InChIInChI=1S/C18H26N2O/c1-15(2)20-18(14-19)11-10-17(13-18)21-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,15,17,20H,6,9-13H2,1-2H3
InChIKeyGEQAJEDZTIMEHO-UHFFFAOYSA-N
XLogP3.45
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.45
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-octoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639620
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-methoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639311
3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79649732
3-(2-ethoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79625305
3-[2-(2-methoxyethoxy)ethoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 104564889
3-(3,4-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650437
3-(3,4-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650522
3-[butyl(methyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79638527
3-(4-nitrophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79644592

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylpropoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 3-(3-phenylpropoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (CID 79644602) is 3-(3-phenylpropoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-(3-phenylpropoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-(3-phenylpropoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is CC(C)NC1(C#N)CCC(OCCCc2ccccc2)C1.
What is the InChIKey of 3-(3-phenylpropoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The InChIKey is GEQAJEDZTIMEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-15(2)20-18(14-19)11-10-17(13-18)21-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,15,17,20H,6,9-13H2,1-2H3.
What are the key properties of 3-(3-phenylpropoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
3-(3-phenylpropoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile has a molecular weight of 286.42 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylpropoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79644602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).