2,2-dichloro-1-(1-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C14H17Cl2NO — CID 14555099

IUPAC2,2-dichloro-1-(1-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCC1c2ccccc2CC(C)N1C(=O)C(Cl)Cl
InChIInChI=1S/C14H17Cl2NO/c1-3-12-11-7-5-4-6-10(11)8-9(2)17(12)14(18)13(15)16/h4-7,9,12-13H,3,8H2,1-2H3
InChIKeyJJUPKRXTQDUACN-UHFFFAOYSA-N
MW286.20 g/mol
LogP3.71
Rot. Bonds2

About 2,2-dichloro-1-(1-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2,2-dichloro-1-(1-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 14555099) has the molecular formula C14H17Cl2NO and a molecular weight of 286.20 g/mol. Its IUPAC name is 2,2-dichloro-1-(1-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2,2-dichloro-1-(1-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID14555099
Molecular FormulaC14H17Cl2NO
Molecular Weight286.20 g/mol
Exact Mass285.07
IUPAC Name2,2-dichloro-1-(1-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCC1c2ccccc2CC(C)N1C(=O)C(Cl)Cl
InChIInChI=1S/C14H17Cl2NO/c1-3-12-11-7-5-4-6-10(11)8-9(2)17(12)14(18)13(15)16/h4-7,9,12-13H,3,8H2,1-2H3
InChIKeyJJUPKRXTQDUACN-UHFFFAOYSA-N
XLogP3.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 53.71
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

(2S)-2-chloro-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 2432568
2,2-dichloro-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 22328468
(2S,3R,6R)-1-(2,2-dichloroacetyl)-3-ethyl-2,6-diphenylpiperidin-4-one
CID 139085589
3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 97317221
2-ethyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide
CID 103870017
1-(2,6-dimethylpiperidin-1-yl)-2-phenylbutan-1-one
CID 5143900
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,6-dimethylpiperazin-1-yl)methanone
CID 66396149
N-(2-chloropropyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 114296152
(1S,2S)-1-ethyl-2,3-dihydro-1H-inden-2-ol
CID 130811012
cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71930116
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 106839103
2-methyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one;sulfane
CID 160861486

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-(1-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2,2-dichloro-1-(1-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 14555099) is 2,2-dichloro-1-(1-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2,2-dichloro-1-(1-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2,2-dichloro-1-(1-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CCC1c2ccccc2CC(C)N1C(=O)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-1-(1-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is JJUPKRXTQDUACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO/c1-3-12-11-7-5-4-6-10(11)8-9(2)17(12)14(18)13(15)16/h4-7,9,12-13H,3,8H2,1-2H3.
What are the key properties of 2,2-dichloro-1-(1-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2,2-dichloro-1-(1-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 286.20 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(1-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 14555099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).