3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

C13H16ClNO — CID 36690377

IUPAC3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESC[C@H]1CCc2ccccc2N1C(=O)CCCl
InChIInChI=1S/C13H16ClNO/c1-10-6-7-11-4-2-3-5-12(11)15(10)13(16)8-9-14/h2-5,10H,6-9H2,1H3/t10-/m0/s1
InChIKeyFQNVFACJBGOYPB-JTQLQIEISA-N
MW237.73 g/mol
LogP2.98
Rot. Bonds2

About 3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (PubChem CID 36690377) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
PubChem CID36690377
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESC[C@H]1CCc2ccccc2N1C(=O)CCCl
InChIInChI=1S/C13H16ClNO/c1-10-6-7-11-4-2-3-5-12(11)15(10)13(16)8-9-14/h2-5,10H,6-9H2,1H3/t10-/m0/s1
InChIKeyFQNVFACJBGOYPB-JTQLQIEISA-N
XLogP2.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 22328468
3-[3-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 9488494
3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 606961
1-[3-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]cinnolin-4-one
CID 9488517
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 43138039
1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[3-methyl-4-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 55627224
N-[3-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 112765903
2-bromo-2-methyl-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 116816888
2-[4-(difluoromethoxy)phenyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 112773359
2-(2,2-diphenylethylamino)-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 68967214
2-(3,5-dimethylanilino)-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 46538646
methyl 2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoacetate
CID 112616576

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (CID 36690377) is 3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is C[C@H]1CCc2ccccc2N1C(=O)CCCl.
What is the InChIKey of 3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The InChIKey is FQNVFACJBGOYPB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16ClNO/c1-10-6-7-11-4-2-3-5-12(11)15(10)13(16)8-9-14/h2-5,10H,6-9H2,1H3/t10-/m0/s1.
What are the key properties of 3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one has a molecular weight of 237.73 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is sourced from PubChem (CID 36690377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).