3-(1,3-benzodioxol-5-yloxy)-1-(cyclopropylamino)cyclopentane-1-carbonitrile

C16H18N2O3 — CID 79639746

IUPAC3-(1,3-benzodioxol-5-yloxy)-1-(cyclopropylamino)cyclopentane-1-carbonitrile
SMILESN#CC1(NC2CC2)CCC(Oc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H18N2O3/c17-9-16(18-11-1-2-11)6-5-13(8-16)21-12-3-4-14-15(7-12)20-10-19-14/h3-4,7,11,13,18H,1-2,5-6,8,10H2
InChIKeyHOQQVLSQUXJYLU-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.36
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yloxy)-1-(cyclopropylamino)cyclopentane-1-carbonitrile

3-(1,3-benzodioxol-5-yloxy)-1-(cyclopropylamino)cyclopentane-1-carbonitrile (PubChem CID 79639746) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxy)-1-(cyclopropylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxy)-1-(cyclopropylamino)cyclopentane-1-carbonitrile
PubChem CID79639746
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-(1,3-benzodioxol-5-yloxy)-1-(cyclopropylamino)cyclopentane-1-carbonitrile
SMILESN#CC1(NC2CC2)CCC(Oc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H18N2O3/c17-9-16(18-11-1-2-11)6-5-13(8-16)21-12-3-4-14-15(7-12)20-10-19-14/h3-4,7,11,13,18H,1-2,5-6,8,10H2
InChIKeyHOQQVLSQUXJYLU-UHFFFAOYSA-N
XLogP2.36
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(cyclopropylamino)-3-[4-(hydroxymethyl)phenoxy]cyclohexane-1-carbonitrile
CID 79626729
1-(cyclopropylamino)-3-(2,5-difluorophenoxy)cyclopentane-1-carbonitrile
CID 79649659
3-(3,4-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650437
1-(cyclopropylamino)-3-(2-fluoro-3-methylphenoxy)cyclopentane-1-carbonitrile
CID 107660360
3-(3,4-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650522
3-(3,5-dimethylphenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile
CID 79649725
3-(4-ethylphenoxy)-1-(methylamino)cyclopentane-1-carbonitrile
CID 79650115
1-(ethylamino)-3-(3-methyl-4-propan-2-ylphenoxy)cyclopentane-1-carbonitrile
CID 79644348
3-(3-ethoxyphenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile
CID 79650285
1-(cyclopropylamino)-3-(2,3-dimethylphenoxy)cyclohexane-1-carbonitrile
CID 79626720
3-[3-(methoxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carbonitrile
CID 79650688
3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79649732

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxy)-1-(cyclopropylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxy)-1-(cyclopropylamino)cyclopentane-1-carbonitrile (CID 79639746) is 3-(1,3-benzodioxol-5-yloxy)-1-(cyclopropylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxy)-1-(cyclopropylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxy)-1-(cyclopropylamino)cyclopentane-1-carbonitrile is N#CC1(NC2CC2)CCC(Oc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxy)-1-(cyclopropylamino)cyclopentane-1-carbonitrile?
The InChIKey is HOQQVLSQUXJYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c17-9-16(18-11-1-2-11)6-5-13(8-16)21-12-3-4-14-15(7-12)20-10-19-14/h3-4,7,11,13,18H,1-2,5-6,8,10H2.
What are the key properties of 3-(1,3-benzodioxol-5-yloxy)-1-(cyclopropylamino)cyclopentane-1-carbonitrile?
3-(1,3-benzodioxol-5-yloxy)-1-(cyclopropylamino)cyclopentane-1-carbonitrile has a molecular weight of 286.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxy)-1-(cyclopropylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79639746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).