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

C19H30N2 — CID 102725788

IUPAC2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,5-dimethylphenyl)ethanamine
SMILESCc1ccc(C)c(C(CN)N2CCC[C@H]3CCCC[C@H]32)c1
InChIInChI=1S/C19H30N2/c1-14-9-10-15(2)17(12-14)19(13-20)21-11-5-7-16-6-3-4-8-18(16)21/h9-10,12,16,18-19H,3-8,11,13,20H2,1-2H3/t16-,18-,19?/m1/s1
InChIKeyJVSPSGORKZBKSM-SYUDBMKNSA-N
MW286.46 g/mol
LogP3.96
Rot. Bonds3

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

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,5-dimethylphenyl)ethanamine (PubChem CID 102725788) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,5-dimethylphenyl)ethanamine.

Molecular Properties

Compound Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,5-dimethylphenyl)ethanamine
PubChem CID102725788
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,5-dimethylphenyl)ethanamine
SMILESCc1ccc(C)c(C(CN)N2CCC[C@H]3CCCC[C@H]32)c1
InChIInChI=1S/C19H30N2/c1-14-9-10-15(2)17(12-14)19(13-20)21-11-5-7-16-6-3-4-8-18(16)21/h9-10,12,16,18-19H,3-8,11,13,20H2,1-2H3/t16-,18-,19?/m1/s1
InChIKeyJVSPSGORKZBKSM-SYUDBMKNSA-N
XLogP3.96
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,5-dimethylphenyl)-2-(2-methylpiperidin-1-yl)ethanamine
CID 54977741
2-(2,5-dimethylphenyl)-2-(2-ethylpyrrolidin-1-yl)ethanamine
CID 54978141
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,4-difluorophenyl)ethanamine
CID 102725786
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-bromo-3-methylphenyl)ethanamine
CID 66474433
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3-methylphenyl)ethanamine
CID 82747736
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3-chloro-4-methylphenyl)ethanamine
CID 106817511
2-(2-fluoro-5-methylphenyl)-2-(2-methylpiperidin-1-yl)ethanamine
CID 114053992
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3,5-dimethylphenyl)ethanamine
CID 82747752
[1-[1-(2,5-dimethylphenyl)ethyl]pyrrolidin-2-yl]methanamine
CID 115311550
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(4-chloro-2-fluorophenyl)ethanamine
CID 114843235
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(1,3-dimethylpyrazol-4-yl)ethanamine
CID 83089268
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(3,4-difluorophenyl)ethanamine
CID 43628049

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,5-dimethylphenyl)ethanamine?
The IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,5-dimethylphenyl)ethanamine (CID 102725788) is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,5-dimethylphenyl)ethanamine.
What is the SMILES notation for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,5-dimethylphenyl)ethanamine?
The canonical SMILES for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,5-dimethylphenyl)ethanamine is Cc1ccc(C)c(C(CN)N2CCC[C@H]3CCCC[C@H]32)c1.
What is the InChIKey of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,5-dimethylphenyl)ethanamine?
The InChIKey is JVSPSGORKZBKSM-SYUDBMKNSA-N. The full InChI is InChI=1S/C19H30N2/c1-14-9-10-15(2)17(12-14)19(13-20)21-11-5-7-16-6-3-4-8-18(16)21/h9-10,12,16,18-19H,3-8,11,13,20H2,1-2H3/t16-,18-,19?/m1/s1.
What are the key properties of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,5-dimethylphenyl)ethanamine?
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,5-dimethylphenyl)ethanamine has a molecular weight of 286.46 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,5-dimethylphenyl)ethanamine is sourced from PubChem (CID 102725788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).