3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(ethylamino)cyclohexane-1-carbonitrile

C16H27N3 — CID 115561389

IUPAC3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
SMILESCCNC1(C#N)CCCC(N2CC3CCCC3C2)C1
InChIInChI=1S/C16H27N3/c1-2-18-16(12-17)8-4-7-15(9-16)19-10-13-5-3-6-14(13)11-19/h13-15,18H,2-11H2,1H3
InChIKeyZKXDHKBDABZSSQ-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.53
Rot. Bonds3

About 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(ethylamino)cyclohexane-1-carbonitrile

3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(ethylamino)cyclohexane-1-carbonitrile (PubChem CID 115561389) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(ethylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
PubChem CID115561389
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
SMILESCCNC1(C#N)CCCC(N2CC3CCCC3C2)C1
InChIInChI=1S/C16H27N3/c1-2-18-16(12-17)8-4-7-15(9-16)19-10-13-5-3-6-14(13)11-19/h13-15,18H,2-11H2,1H3
InChIKeyZKXDHKBDABZSSQ-UHFFFAOYSA-N
XLogP2.53
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-(ethylamino)cyclohexane-1-carbonitrile
CID 104960172
1-(ethylamino)-3-(4-ethylpiperazin-1-yl)cyclohexane-1-carbonitrile
CID 79625108
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(ethylamino)cyclohexane-1-carbonitrile
CID 102727945
3-(4-tert-butylpiperidin-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
CID 79628775
1-(ethylamino)-3-(3-methoxypiperidin-1-yl)cyclohexane-1-carbonitrile
CID 102966224
1-(ethylamino)-3-(1,4-oxazepan-4-yl)cyclohexane-1-carbonitrile
CID 79625064
3-(4-butan-2-ylpiperazin-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
CID 79627551
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(ethylamino)cyclopentane-1-carbonitrile
CID 79935897
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(methylamino)cyclohexane-1-carbonitrile
CID 79625800
1-(ethylamino)-3-(2-ethyl-5-methylpyrrolidin-1-yl)cyclohexane-1-carbonitrile
CID 83221342
1-(ethylamino)-3-(2-propan-2-ylpyrrolidin-1-yl)cyclohexane-1-carbonitrile
CID 79625823
3-(2,4-dimethylpiperidin-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
CID 79625508

Frequently Asked Questions

What is the IUPAC name of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(ethylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(ethylamino)cyclohexane-1-carbonitrile (CID 115561389) is 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(ethylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(ethylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(ethylamino)cyclohexane-1-carbonitrile is CCNC1(C#N)CCCC(N2CC3CCCC3C2)C1.
What is the InChIKey of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(ethylamino)cyclohexane-1-carbonitrile?
The InChIKey is ZKXDHKBDABZSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-2-18-16(12-17)8-4-7-15(9-16)19-10-13-5-3-6-14(13)11-19/h13-15,18H,2-11H2,1H3.
What are the key properties of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(ethylamino)cyclohexane-1-carbonitrile?
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(ethylamino)cyclohexane-1-carbonitrile has a molecular weight of 261.41 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(ethylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 115561389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).