1-[(1S)-5-amino-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone

C18H18Cl2N2O — CID 121272965

IUPAC1-[(1S)-5-amino-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
SMILESC[C@H]1c2cccc(N)c2CCN1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C18H18Cl2N2O/c1-11-12-4-2-7-17(21)13(12)8-9-22(11)18(23)10-14-15(19)5-3-6-16(14)20/h2-7,11H,8-10,21H2,1H3/t11-/m0/s1
InChIKeyYLMYMDDZTDMHJH-NSHDSACASA-N
MW349.26 g/mol
LogP4.26
Rot. Bonds2

About 1-[(1S)-5-amino-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone

1-[(1S)-5-amino-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone (PubChem CID 121272965) has the molecular formula C18H18Cl2N2O and a molecular weight of 349.26 g/mol. Its IUPAC name is 1-[(1S)-5-amino-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-[(1S)-5-amino-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
PubChem CID121272965
Molecular FormulaC18H18Cl2N2O
Molecular Weight349.26 g/mol
Exact Mass348.08
IUPAC Name1-[(1S)-5-amino-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
SMILESC[C@H]1c2cccc(N)c2CCN1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C18H18Cl2N2O/c1-11-12-4-2-7-17(21)13(12)8-9-22(11)18(23)10-14-15(19)5-3-6-16(14)20/h2-7,11H,8-10,21H2,1H3/t11-/m0/s1
InChIKeyYLMYMDDZTDMHJH-NSHDSACASA-N
XLogP4.26
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-1-methyl-1,3-dihydroisoindol-2-yl)-2-(2,6-dichlorophenyl)ethanone
CID 121279466
2-(2,6-dichlorophenyl)-1-[(1S)-5-iodo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121272911
1-[(1S)-5-(2-aminoethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
CID 121273096
(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinoline-5-carbaldehyde
CID 121272956
2-(2,6-dichlorophenyl)-1-[5-(3-hydroxypropyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 145058634
2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121272914
2-(2,6-dichlorophenyl)-1-[(1S)-5-(methoxymethylsulfanyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121279040
[[2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 154971867
[[(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 121273038
3-chloro-2-[2-[(1S)-1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile
CID 121273074
2-(2,6-dichloro-3-methylsulfanylphenyl)-1-[(1S)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121278960
2-[2-chloro-6-(1H-pyrazol-4-yl)phenyl]-1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 154971938

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-5-amino-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone?
The IUPAC name of 1-[(1S)-5-amino-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone (CID 121272965) is 1-[(1S)-5-amino-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone.
What is the SMILES notation for 1-[(1S)-5-amino-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone?
The canonical SMILES for 1-[(1S)-5-amino-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone is C[C@H]1c2cccc(N)c2CCN1C(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 1-[(1S)-5-amino-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone?
The InChIKey is YLMYMDDZTDMHJH-NSHDSACASA-N. The full InChI is InChI=1S/C18H18Cl2N2O/c1-11-12-4-2-7-17(21)13(12)8-9-22(11)18(23)10-14-15(19)5-3-6-16(14)20/h2-7,11H,8-10,21H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(1S)-5-amino-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone?
1-[(1S)-5-amino-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone has a molecular weight of 349.26 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-5-amino-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone is sourced from PubChem (CID 121272965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).