1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloro-2-phenylethanone

C17H22ClNO — CID 43628136

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloro-2-phenylethanone
SMILESO=C(C(Cl)c1ccccc1)N1CCCC2CCCCC21
InChIInChI=1S/C17H22ClNO/c18-16(14-8-2-1-3-9-14)17(20)19-12-6-10-13-7-4-5-11-15(13)19/h1-3,8-9,13,15-16H,4-7,10-12H2
InChIKeyLCTPCKTXORPYBH-UHFFFAOYSA-N
MW291.82 g/mol
LogP4.15
Rot. Bonds2

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloro-2-phenylethanone

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloro-2-phenylethanone (PubChem CID 43628136) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloro-2-phenylethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloro-2-phenylethanone
PubChem CID43628136
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloro-2-phenylethanone
SMILESO=C(C(Cl)c1ccccc1)N1CCCC2CCCCC21
InChIInChI=1S/C17H22ClNO/c18-16(14-8-2-1-3-9-14)17(20)19-12-6-10-13-7-4-5-11-15(13)19/h1-3,8-9,13,15-16H,4-7,10-12H2
InChIKeyLCTPCKTXORPYBH-UHFFFAOYSA-N
XLogP4.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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

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Related Compounds

(2R)-2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-2-phenylethanone
CID 61164920
2-chloro-1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-phenylethanone
CID 43245490
1-(2-chloro-2-phenylacetyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 60948630
2-chloro-2-phenyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 60953082
2-amino-1-(2-azabicyclo[4.1.0]heptan-2-yl)-2-phenylethanone
CID 117045936
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoroethanone
CID 103515401
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114897399
1-(2-cyclohexylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 61063339
2-[(2R)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 23376206
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-amino-4-phenylbutan-1-one
CID 65320455
1-[(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 95269574
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione
CID 66794938

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloro-2-phenylethanone?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloro-2-phenylethanone (CID 43628136) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloro-2-phenylethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloro-2-phenylethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloro-2-phenylethanone is O=C(C(Cl)c1ccccc1)N1CCCC2CCCCC21.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloro-2-phenylethanone?
The InChIKey is LCTPCKTXORPYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO/c18-16(14-8-2-1-3-9-14)17(20)19-12-6-10-13-7-4-5-11-15(13)19/h1-3,8-9,13,15-16H,4-7,10-12H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloro-2-phenylethanone?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloro-2-phenylethanone has a molecular weight of 291.82 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-chloro-2-phenylethanone is sourced from PubChem (CID 43628136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).