2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-bromo-3-methylphenyl)ethanamine

C18H27BrN2 — CID 66474433

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-bromo-3-methylphenyl)ethanamine
SMILESCc1cc(C(CN)N2CCCC3CCCCC32)ccc1Br
InChIInChI=1S/C18H27BrN2/c1-13-11-15(8-9-16(13)19)18(12-20)21-10-4-6-14-5-2-3-7-17(14)21/h8-9,11,14,17-18H,2-7,10,12,20H2,1H3
InChIKeyRTZYXTJPRGDGNK-UHFFFAOYSA-N
MW351.33 g/mol
LogP4.41
Rot. Bonds3

About 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-bromo-3-methylphenyl)ethanamine

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-bromo-3-methylphenyl)ethanamine (PubChem CID 66474433) has the molecular formula C18H27BrN2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-bromo-3-methylphenyl)ethanamine.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-bromo-3-methylphenyl)ethanamine
PubChem CID66474433
Molecular FormulaC18H27BrN2
Molecular Weight351.33 g/mol
Exact Mass350.14
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-bromo-3-methylphenyl)ethanamine
SMILESCc1cc(C(CN)N2CCCC3CCCCC32)ccc1Br
InChIInChI=1S/C18H27BrN2/c1-13-11-15(8-9-16(13)19)18(12-20)21-10-4-6-14-5-2-3-7-17(14)21/h8-9,11,14,17-18H,2-7,10,12,20H2,1H3
InChIKeyRTZYXTJPRGDGNK-UHFFFAOYSA-N
XLogP4.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-bromo-3-methylphenyl)ethanamine with MolForge

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Related Compounds

2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(4-bromophenyl)ethanamine
CID 65319165
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3-chloro-4-methylphenyl)ethanamine
CID 106817511
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(3,4-difluorophenyl)ethanamine
CID 43628049
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3-methylphenyl)ethanamine
CID 82747736
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2,5-dimethylphenyl)ethanamine
CID 102725788
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(3,5-difluorophenyl)ethanamine
CID 106528687
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(3,5-dimethylphenyl)ethanamine
CID 82747752
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(4,5-dibromofuran-2-yl)ethanamine
CID 65319036
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(4-methoxyphenyl)ethanamine
CID 65319110
2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-(4-bromo-3-methylphenyl)ethanamine
CID 66474831
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 65319130
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(3-bromofuran-2-yl)ethanamine
CID 106885610

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-bromo-3-methylphenyl)ethanamine?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-bromo-3-methylphenyl)ethanamine (CID 66474433) is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-bromo-3-methylphenyl)ethanamine.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-bromo-3-methylphenyl)ethanamine?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-bromo-3-methylphenyl)ethanamine is Cc1cc(C(CN)N2CCCC3CCCCC32)ccc1Br.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-bromo-3-methylphenyl)ethanamine?
The InChIKey is RTZYXTJPRGDGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2/c1-13-11-15(8-9-16(13)19)18(12-20)21-10-4-6-14-5-2-3-7-17(14)21/h8-9,11,14,17-18H,2-7,10,12,20H2,1H3.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-bromo-3-methylphenyl)ethanamine?
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-bromo-3-methylphenyl)ethanamine has a molecular weight of 351.33 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-bromo-3-methylphenyl)ethanamine is sourced from PubChem (CID 66474433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).