1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol

C13H19BrN2O — CID 155552644

IUPAC1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol
SMILESCNCC(O)CN1CCc2ccc(Br)cc2C1
InChIInChI=1S/C13H19BrN2O/c1-15-7-13(17)9-16-5-4-10-2-3-12(14)6-11(10)8-16/h2-3,6,13,15,17H,4-5,7-9H2,1H3
InChIKeyNVKGOVCEAUQWQN-UHFFFAOYSA-N
MW299.21 g/mol
LogP1.39
Rot. Bonds4

About 1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol

1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol (PubChem CID 155552644) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol
PubChem CID155552644
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol
SMILESCNCC(O)CN1CCc2ccc(Br)cc2C1
InChIInChI=1S/C13H19BrN2O/c1-15-7-13(17)9-16-5-4-10-2-3-12(14)6-11(10)8-16/h2-3,6,13,15,17H,4-5,7-9H2,1H3
InChIKeyNVKGOVCEAUQWQN-UHFFFAOYSA-N
XLogP1.39
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol?
The IUPAC name of 1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol (CID 155552644) is 1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol is CNCC(O)CN1CCc2ccc(Br)cc2C1.
What is the InChIKey of 1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol?
The InChIKey is NVKGOVCEAUQWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-15-7-13(17)9-16-5-4-10-2-3-12(14)6-11(10)8-16/h2-3,6,13,15,17H,4-5,7-9H2,1H3.
What are the key properties of 1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol?
1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol has a molecular weight of 299.21 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol is sourced from PubChem (CID 155552644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).