(2S,4aS,5R,8aR)-2-ethyl-5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

C12H23N — CID 101040056

IUPAC(2S,4aS,5R,8aR)-2-ethyl-5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESCC[C@H]1CC[C@H]2[C@H](C)CCC[C@H]2N1
InChIInChI=1S/C12H23N/c1-3-10-7-8-11-9(2)5-4-6-12(11)13-10/h9-13H,3-8H2,1-2H3/t9-,10+,11+,12-/m1/s1
InChIKeyVZVXOVPQVUBUGW-NOOOWODRSA-N
MW181.32 g/mol
LogP2.95
Rot. Bonds1

About (2S,4aS,5R,8aR)-2-ethyl-5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

(2S,4aS,5R,8aR)-2-ethyl-5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (PubChem CID 101040056) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is (2S,4aS,5R,8aR)-2-ethyl-5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.

Molecular Properties

Compound Name(2S,4aS,5R,8aR)-2-ethyl-5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
PubChem CID101040056
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name(2S,4aS,5R,8aR)-2-ethyl-5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESCC[C@H]1CC[C@H]2[C@H](C)CCC[C@H]2N1
InChIInChI=1S/C12H23N/c1-3-10-7-8-11-9(2)5-4-6-12(11)13-10/h9-13H,3-8H2,1-2H3/t9-,10+,11+,12-/m1/s1
InChIKeyVZVXOVPQVUBUGW-NOOOWODRSA-N
XLogP2.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (2S,4aS,5R,8aR)-2-ethyl-5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline with MolForge

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Related Compounds

(2R,4aS,5R,8aS)-5-methyl-2-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;hydrochloride
CID 56935634
7-ethyl-6-azabicyclo[3.2.0]heptane
CID 153054846
2,5-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 85289021
cis-(1S,2R)-1-methyl-2-[(1R)-2-methylcyclopentyl]cyclopentane
CID 91373089
3-ethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine 1-oxide
CID 66231469
6-(4-ethylcyclohexyl)-1,7-dimethyl-1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene
CID 58552213
trans-(1R,3R)-2-ethyl-1,3-dimethylcyclohexane
CID 124506499
cis-(1R,2S)-1-methyl-2-[(1R,2R)-2-[(1S,2R)-2-[(1S,2S)-2-[(1R,2S)-2-methylcyclopentyl]cyclopentyl]cyclopentyl]cyclopentyl]cyclopentane;cis-(1R,2S)-1-methyl-2-[(1S,2S)-2-[(1S,2R)-2-[(1R,2R)-2-[(1R,2S)-2-methylcyclopentyl]cyclopentyl]cyclopentyl]cyclopentyl]cyclopentane
CID 157247128
1-(3-ethylcyclobutyl)-2-methylcyclopentane
CID 143653431
4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 524017
2-(3-methylbutyl)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine
CID 106778439
2-octyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine
CID 106778471

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,5R,8aR)-2-ethyl-5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The IUPAC name of (2S,4aS,5R,8aR)-2-ethyl-5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (CID 101040056) is (2S,4aS,5R,8aR)-2-ethyl-5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.
What is the SMILES notation for (2S,4aS,5R,8aR)-2-ethyl-5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The canonical SMILES for (2S,4aS,5R,8aR)-2-ethyl-5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is CC[C@H]1CC[C@H]2[C@H](C)CCC[C@H]2N1.
What is the InChIKey of (2S,4aS,5R,8aR)-2-ethyl-5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The InChIKey is VZVXOVPQVUBUGW-NOOOWODRSA-N. The full InChI is InChI=1S/C12H23N/c1-3-10-7-8-11-9(2)5-4-6-12(11)13-10/h9-13H,3-8H2,1-2H3/t9-,10+,11+,12-/m1/s1.
What are the key properties of (2S,4aS,5R,8aR)-2-ethyl-5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
(2S,4aS,5R,8aR)-2-ethyl-5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline has a molecular weight of 181.32 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,5R,8aR)-2-ethyl-5-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is sourced from PubChem (CID 101040056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).