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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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).