1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(dimethylamino)propan-1-one

C14H19BrN2O — CID 122430084

IUPAC1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(dimethylamino)propan-1-one
SMILESCN(C)CCC(=O)N1CCc2cc(Br)ccc2C1
InChIInChI=1S/C14H19BrN2O/c1-16(2)7-6-14(18)17-8-5-11-9-13(15)4-3-12(11)10-17/h3-4,9H,5-8,10H2,1-2H3
InChIKeyNMRIUXSFNLHLHA-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.29
Rot. Bonds3

About 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(dimethylamino)propan-1-one

1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(dimethylamino)propan-1-one (PubChem CID 122430084) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(dimethylamino)propan-1-one.

Molecular Properties

Compound Name1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(dimethylamino)propan-1-one
PubChem CID122430084
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(dimethylamino)propan-1-one
SMILESCN(C)CCC(=O)N1CCc2cc(Br)ccc2C1
InChIInChI=1S/C14H19BrN2O/c1-16(2)7-6-14(18)17-8-5-11-9-13(15)4-3-12(11)10-17/h3-4,9H,5-8,10H2,1-2H3
InChIKeyNMRIUXSFNLHLHA-UHFFFAOYSA-N
XLogP2.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 68786097
1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-(dimethylamino)propan-1-one
CID 112533930
1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 16750376
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(dimethylamino)ethylamino]propan-1-one
CID 109016367
1-(6-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 164784627
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one
CID 109024426
1-[4-(3-bromobenzoyl)piperazin-1-yl]-3-(dimethylamino)propan-1-one
CID 110603342
1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(3R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-one
CID 167510104
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-propan-2-ylacetamide
CID 113115154
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-chloroethanone
CID 166407084
1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 166463445

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(dimethylamino)propan-1-one?
The IUPAC name of 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(dimethylamino)propan-1-one (CID 122430084) is 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(dimethylamino)propan-1-one.
What is the SMILES notation for 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(dimethylamino)propan-1-one?
The canonical SMILES for 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(dimethylamino)propan-1-one is CN(C)CCC(=O)N1CCc2cc(Br)ccc2C1.
What is the InChIKey of 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(dimethylamino)propan-1-one?
The InChIKey is NMRIUXSFNLHLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-16(2)7-6-14(18)17-8-5-11-9-13(15)4-3-12(11)10-17/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(dimethylamino)propan-1-one?
1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(dimethylamino)propan-1-one has a molecular weight of 311.22 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(dimethylamino)propan-1-one is sourced from PubChem (CID 122430084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).