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

C17H22BrNO — CID 81109880

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-5-methylphenyl)methanone
SMILESCc1ccc(Br)c(C(=O)N2CCCC3CCCCC32)c1
InChIInChI=1S/C17H22BrNO/c1-12-8-9-15(18)14(11-12)17(20)19-10-4-6-13-5-2-3-7-16(13)19/h8-9,11,13,16H,2-7,10H2,1H3
InChIKeyYREAGSOZZQAXPH-UHFFFAOYSA-N
MW336.27 g/mol
LogP4.55
Rot. Bonds1

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

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-5-methylphenyl)methanone (PubChem CID 81109880) has the molecular formula C17H22BrNO and a molecular weight of 336.27 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-5-methylphenyl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-5-methylphenyl)methanone
PubChem CID81109880
Molecular FormulaC17H22BrNO
Molecular Weight336.27 g/mol
Exact Mass335.09
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-5-methylphenyl)methanone
SMILESCc1ccc(Br)c(C(=O)N2CCCC3CCCCC32)c1
InChIInChI=1S/C17H22BrNO/c1-12-8-9-15(18)14(11-12)17(20)19-10-4-6-13-5-2-3-7-16(13)19/h8-9,11,13,16H,2-7,10H2,1H3
InChIKeyYREAGSOZZQAXPH-UHFFFAOYSA-N
XLogP4.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromo-5-sulfanylphenyl)methanone
CID 107036666
1-(2-bromo-5-methylbenzoyl)piperidine-2-carboxylic acid
CID 81110904
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-hydroxy-4-methylphenyl)methanone
CID 65320490
(2-bromo-5-methylphenyl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone
CID 81116731
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-bromophenyl)methanone
CID 82746670
2-[1-(2-bromo-5-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 81109714
(5-bromo-2-methylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 65309174
1-[1-(2-bromo-5-methylbenzoyl)azepan-2-yl]propan-2-one
CID 81109449
1-(2-bromo-5-methylbenzoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 80973644
[2-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 81112057
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-amino-4-methylphenyl)methanone
CID 82753533
(2,4-dimethylphenyl)-(2-piperidin-4-ylpyrrolidin-1-yl)methanone
CID 60979607

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-5-methylphenyl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-5-methylphenyl)methanone (CID 81109880) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-5-methylphenyl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-5-methylphenyl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-5-methylphenyl)methanone is Cc1ccc(Br)c(C(=O)N2CCCC3CCCCC32)c1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-5-methylphenyl)methanone?
The InChIKey is YREAGSOZZQAXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO/c1-12-8-9-15(18)14(11-12)17(20)19-10-4-6-13-5-2-3-7-16(13)19/h8-9,11,13,16H,2-7,10H2,1H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-5-methylphenyl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-5-methylphenyl)methanone has a molecular weight of 336.27 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-5-methylphenyl)methanone is sourced from PubChem (CID 81109880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).