2-(3,4-dichlorophenyl)-1-[1-[(dipropylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C24H30Cl2N2O — CID 15697360

IUPAC2-(3,4-dichlorophenyl)-1-[1-[(dipropylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCCCN(CCC)CC1c2ccccc2CCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H30Cl2N2O/c1-3-12-27(13-4-2)17-23-20-8-6-5-7-19(20)11-14-28(23)24(29)16-18-9-10-21(25)22(26)15-18/h5-10,15,23H,3-4,11-14,16-17H2,1-2H3
InChIKeyNGVJDORGDXUYNF-UHFFFAOYSA-N
MW433.42 g/mol
LogP5.78
Rot. Bonds8

About 2-(3,4-dichlorophenyl)-1-[1-[(dipropylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(3,4-dichlorophenyl)-1-[1-[(dipropylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 15697360) has the molecular formula C24H30Cl2N2O and a molecular weight of 433.42 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[1-[(dipropylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[1-[(dipropylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID15697360
Molecular FormulaC24H30Cl2N2O
Molecular Weight433.42 g/mol
Exact Mass432.17
IUPAC Name2-(3,4-dichlorophenyl)-1-[1-[(dipropylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCCCN(CCC)CC1c2ccccc2CCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H30Cl2N2O/c1-3-12-27(13-4-2)17-23-20-8-6-5-7-19(20)11-14-28(23)24(29)16-18-9-10-21(25)22(26)15-18/h5-10,15,23H,3-4,11-14,16-17H2,1-2H3
InChIKeyNGVJDORGDXUYNF-UHFFFAOYSA-N
XLogP5.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.42
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[1-[(dipropylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[1-[(dipropylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 15697360) is 2-(3,4-dichlorophenyl)-1-[1-[(dipropylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[1-[(dipropylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[1-[(dipropylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CCCN(CCC)CC1c2ccccc2CCN1C(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[1-[(dipropylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is NGVJDORGDXUYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O/c1-3-12-27(13-4-2)17-23-20-8-6-5-7-19(20)11-14-28(23)24(29)16-18-9-10-21(25)22(26)15-18/h5-10,15,23H,3-4,11-14,16-17H2,1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[1-[(dipropylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[1-[(dipropylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 433.42 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[1-[(dipropylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 15697360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).