3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(ethylamino)cyclohexane-1-carbonitrile

C18H31N3 — CID 102727945

IUPAC3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(ethylamino)cyclohexane-1-carbonitrile
SMILESCCNC1(C#N)CCCC(N2CCC[C@H]3CCCC[C@H]32)C1
InChIInChI=1S/C18H31N3/c1-2-20-18(14-19)11-5-9-16(13-18)21-12-6-8-15-7-3-4-10-17(15)21/h15-17,20H,2-13H2,1H3/t15-,16?,17-,18?/m1/s1
InChIKeyISEUQEFSJGGHEL-RZZCCWGQSA-N
MW289.47 g/mol
LogP3.46
Rot. Bonds3

About 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(ethylamino)cyclohexane-1-carbonitrile

3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(ethylamino)cyclohexane-1-carbonitrile (PubChem CID 102727945) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(ethylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(ethylamino)cyclohexane-1-carbonitrile
PubChem CID102727945
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(ethylamino)cyclohexane-1-carbonitrile
SMILESCCNC1(C#N)CCCC(N2CCC[C@H]3CCCC[C@H]32)C1
InChIInChI=1S/C18H31N3/c1-2-20-18(14-19)11-5-9-16(13-18)21-12-6-8-15-7-3-4-10-17(15)21/h15-17,20H,2-13H2,1H3/t15-,16?,17-,18?/m1/s1
InChIKeyISEUQEFSJGGHEL-RZZCCWGQSA-N
XLogP3.46
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(ethylamino)cyclohexane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-cyclopentylpyrrolidin-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile
CID 79625200
1-(ethylamino)-3-(2-propan-2-ylpyrrolidin-1-yl)cyclohexane-1-carbonitrile
CID 79625823
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(methylamino)cyclopentane-1-carbonitrile
CID 102727930
3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(ethylamino)cyclohexane-1-carbonitrile
CID 79625136
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
CID 115561389
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639789
3-(2,4-dimethylpiperidin-1-yl)-1-(ethylamino)cyclohexane-1-carbonitrile
CID 79625508
1-(ethylamino)-3-(4-ethylpiperazin-1-yl)cyclohexane-1-carbonitrile
CID 79625108
1-(ethylamino)-3-(3-methylmorpholin-4-yl)cyclohexane-1-carbonitrile
CID 79625720
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

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(ethylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(ethylamino)cyclohexane-1-carbonitrile (CID 102727945) is 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(ethylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(ethylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(ethylamino)cyclohexane-1-carbonitrile is CCNC1(C#N)CCCC(N2CCC[C@H]3CCCC[C@H]32)C1.
What is the InChIKey of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(ethylamino)cyclohexane-1-carbonitrile?
The InChIKey is ISEUQEFSJGGHEL-RZZCCWGQSA-N. The full InChI is InChI=1S/C18H31N3/c1-2-20-18(14-19)11-5-9-16(13-18)21-12-6-8-15-7-3-4-10-17(15)21/h15-17,20H,2-13H2,1H3/t15-,16?,17-,18?/m1/s1.
What are the key properties of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(ethylamino)cyclohexane-1-carbonitrile?
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(ethylamino)cyclohexane-1-carbonitrile has a molecular weight of 289.47 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(ethylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 102727945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).