2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-bromophenyl)acetamide

C17H23BrN2O — CID 11931200

IUPAC2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-bromophenyl)acetamide
SMILESO=C(CN1CCC[C@H]2CCCC[C@@H]21)Nc1ccccc1Br
InChIInChI=1S/C17H23BrN2O/c18-14-8-2-3-9-15(14)19-17(21)12-20-11-5-7-13-6-1-4-10-16(13)20/h2-3,8-9,13,16H,1,4-7,10-12H2,(H,19,21)/t13-,16+/m1/s1
InChIKeyAGTAFIHMURULGV-CJNGLKHVSA-N
MW351.29 g/mol
LogP4.04
Rot. Bonds3

About 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-bromophenyl)acetamide

2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-bromophenyl)acetamide (PubChem CID 11931200) has the molecular formula C17H23BrN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-bromophenyl)acetamide
PubChem CID11931200
Molecular FormulaC17H23BrN2O
Molecular Weight351.29 g/mol
Exact Mass350.10
IUPAC Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-bromophenyl)acetamide
SMILESO=C(CN1CCC[C@H]2CCCC[C@@H]21)Nc1ccccc1Br
InChIInChI=1S/C17H23BrN2O/c18-14-8-2-3-9-15(14)19-17(21)12-20-11-5-7-13-6-1-4-10-16(13)20/h2-3,8-9,13,16H,1,4-7,10-12H2,(H,19,21)/t13-,16+/m1/s1
InChIKeyAGTAFIHMURULGV-CJNGLKHVSA-N
XLogP4.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 11930966
2-[1-[2-(2-bromoanilino)-2-oxoethyl]pyrrolidin-2-yl]acetic acid
CID 61370730
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(2-aminophenyl)acetamide
CID 82746693
methyl 1-[2-(2-bromoanilino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 62025955
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 11931084
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 11930988
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,4-dichlorophenyl)acetamide
CID 11931116
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-benzylacetamide
CID 11930936
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(4-methylphenyl)acetamide
CID 73144060
N-(2-bromophenyl)-2-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]acetamide
CID 47810584
N-(2-bromophenyl)-2-cyclopentylacetamide
CID 24707693
N-(2-bromophenyl)-2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 39951715

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-bromophenyl)acetamide?
The IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-bromophenyl)acetamide (CID 11931200) is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-bromophenyl)acetamide.
What is the SMILES notation for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-bromophenyl)acetamide?
The canonical SMILES for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-bromophenyl)acetamide is O=C(CN1CCC[C@H]2CCCC[C@@H]21)Nc1ccccc1Br.
What is the InChIKey of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-bromophenyl)acetamide?
The InChIKey is AGTAFIHMURULGV-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H23BrN2O/c18-14-8-2-3-9-15(14)19-17(21)12-20-11-5-7-13-6-1-4-10-16(13)20/h2-3,8-9,13,16H,1,4-7,10-12H2,(H,19,21)/t13-,16+/m1/s1.
What are the key properties of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-bromophenyl)acetamide?
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-bromophenyl)acetamide has a molecular weight of 351.29 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2-bromophenyl)acetamide is sourced from PubChem (CID 11931200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).