(4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C17H24BrNO — CID 102727810

IUPAC(4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCOc1ccc(Br)c(CN2CCC[C@H]3CCCC[C@H]32)c1
InChIInChI=1S/C17H24BrNO/c1-20-15-8-9-16(18)14(11-15)12-19-10-4-6-13-5-2-3-7-17(13)19/h8-9,11,13,17H,2-7,10,12H2,1H3/t13-,17-/m1/s1
InChIKeyKKKMZEAYMARNLN-CXAGYDPISA-N
MW338.29 g/mol
LogP4.61
Rot. Bonds3

About (4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

(4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 102727810) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is (4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID102727810
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC Name(4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCOc1ccc(Br)c(CN2CCC[C@H]3CCCC[C@H]32)c1
InChIInChI=1S/C17H24BrNO/c1-20-15-8-9-16(18)14(11-15)12-19-10-4-6-13-5-2-3-7-17(13)19/h8-9,11,13,17H,2-7,10,12H2,1H3/t13-,17-/m1/s1
InChIKeyKKKMZEAYMARNLN-CXAGYDPISA-N
XLogP4.61
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methoxyphenol
CID 82981783
[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 65326810
(4aS,8aR)-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 6962645
[1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol
CID 116637167
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-methoxyaniline
CID 82750106
2-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 65326747
1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-2-carbothioamide
CID 65323152
1-[(2-bromo-5-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
CID 77065239
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]-2-methylpropan-2-amine
CID 65322729
methyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate
CID 65327147
1-[(2-bromo-5-methoxyphenyl)methyl]-2-cyclopropyl-5,5-dimethylpiperazine
CID 65331384
ethyl 1-[(2-bromo-5-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 115539044

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 102727810) is (4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is COc1ccc(Br)c(CN2CCC[C@H]3CCCC[C@H]32)c1.
What is the InChIKey of (4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is KKKMZEAYMARNLN-CXAGYDPISA-N. The full InChI is InChI=1S/C17H24BrNO/c1-20-15-8-9-16(18)14(11-15)12-19-10-4-6-13-5-2-3-7-17(13)19/h8-9,11,13,17H,2-7,10,12H2,1H3/t13-,17-/m1/s1.
What are the key properties of (4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 338.29 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 102727810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).