1-(4-amino-1-methyl-1,3-dihydroisoindol-2-yl)-2-(2,6-dichlorophenyl)ethanone

C17H16Cl2N2O — CID 121279466

IUPAC1-(4-amino-1-methyl-1,3-dihydroisoindol-2-yl)-2-(2,6-dichlorophenyl)ethanone
SMILESCC1c2cccc(N)c2CN1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C17H16Cl2N2O/c1-10-11-4-2-7-16(20)13(11)9-21(10)17(22)8-12-14(18)5-3-6-15(12)19/h2-7,10H,8-9,20H2,1H3
InChIKeyVHKNNGCGZBDBCB-UHFFFAOYSA-N
MW335.23 g/mol
LogP4.22
Rot. Bonds2

About 1-(4-amino-1-methyl-1,3-dihydroisoindol-2-yl)-2-(2,6-dichlorophenyl)ethanone

1-(4-amino-1-methyl-1,3-dihydroisoindol-2-yl)-2-(2,6-dichlorophenyl)ethanone (PubChem CID 121279466) has the molecular formula C17H16Cl2N2O and a molecular weight of 335.23 g/mol. Its IUPAC name is 1-(4-amino-1-methyl-1,3-dihydroisoindol-2-yl)-2-(2,6-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-(4-amino-1-methyl-1,3-dihydroisoindol-2-yl)-2-(2,6-dichlorophenyl)ethanone
PubChem CID121279466
Molecular FormulaC17H16Cl2N2O
Molecular Weight335.23 g/mol
Exact Mass334.06
IUPAC Name1-(4-amino-1-methyl-1,3-dihydroisoindol-2-yl)-2-(2,6-dichlorophenyl)ethanone
SMILESCC1c2cccc(N)c2CN1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C17H16Cl2N2O/c1-10-11-4-2-7-16(20)13(11)9-21(10)17(22)8-12-14(18)5-3-6-15(12)19/h2-7,10H,8-9,20H2,1H3
InChIKeyVHKNNGCGZBDBCB-UHFFFAOYSA-N
XLogP4.22
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 54.22
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-[(1S)-5-amino-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
CID 121272965
2-(2,6-dichlorophenyl)-1-[(1S)-5-iodo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121272911
2-[2-[(1S)-4-bromo-1-methyl-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-3-chlorobenzonitrile
CID 121269759
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-(3,5-dichloro-4-pyridinyl)-1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]ethanone
CID 121269735
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
3-chloro-2-[2-[(1S,4S)-4-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile
CID 121272938
[[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

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1-methyl-1,3-dihydroisoindol-2-yl)-2-(2,6-dichlorophenyl)ethanone?
The IUPAC name of 1-(4-amino-1-methyl-1,3-dihydroisoindol-2-yl)-2-(2,6-dichlorophenyl)ethanone (CID 121279466) is 1-(4-amino-1-methyl-1,3-dihydroisoindol-2-yl)-2-(2,6-dichlorophenyl)ethanone.
What is the SMILES notation for 1-(4-amino-1-methyl-1,3-dihydroisoindol-2-yl)-2-(2,6-dichlorophenyl)ethanone?
The canonical SMILES for 1-(4-amino-1-methyl-1,3-dihydroisoindol-2-yl)-2-(2,6-dichlorophenyl)ethanone is CC1c2cccc(N)c2CN1C(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 1-(4-amino-1-methyl-1,3-dihydroisoindol-2-yl)-2-(2,6-dichlorophenyl)ethanone?
The InChIKey is VHKNNGCGZBDBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O/c1-10-11-4-2-7-16(20)13(11)9-21(10)17(22)8-12-14(18)5-3-6-15(12)19/h2-7,10H,8-9,20H2,1H3.
What are the key properties of 1-(4-amino-1-methyl-1,3-dihydroisoindol-2-yl)-2-(2,6-dichlorophenyl)ethanone?
1-(4-amino-1-methyl-1,3-dihydroisoindol-2-yl)-2-(2,6-dichlorophenyl)ethanone has a molecular weight of 335.23 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1-methyl-1,3-dihydroisoindol-2-yl)-2-(2,6-dichlorophenyl)ethanone is sourced from PubChem (CID 121279466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).