6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine

C16H13BrClN3O — CID 170436032

IUPAC6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
SMILESClc1ccc(Nc2nccc3cc(OCCBr)ccc23)cn1
InChIInChI=1S/C16H13BrClN3O/c17-6-8-22-13-2-3-14-11(9-13)5-7-19-16(14)21-12-1-4-15(18)20-10-12/h1-5,7,9-10H,6,8H2,(H,19,21)
InChIKeyNXOJRGIYQWONNN-UHFFFAOYSA-N
MW378.66 g/mol
LogP4.80
Rot. Bonds5

About 6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine

6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine (PubChem CID 170436032) has the molecular formula C16H13BrClN3O and a molecular weight of 378.66 g/mol. Its IUPAC name is 6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine.

Molecular Properties

Compound Name6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
PubChem CID170436032
Molecular FormulaC16H13BrClN3O
Molecular Weight378.66 g/mol
Exact Mass376.99
IUPAC Name6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
SMILESClc1ccc(Nc2nccc3cc(OCCBr)ccc23)cn1
InChIInChI=1S/C16H13BrClN3O/c17-6-8-22-13-2-3-14-11(9-13)5-7-19-16(14)21-12-1-4-15(18)20-10-12/h1-5,7,9-10H,6,8H2,(H,19,21)
InChIKeyNXOJRGIYQWONNN-UHFFFAOYSA-N
XLogP4.80
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.66
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine
CID 170435914
N-(6-chloro-3-pyridinyl)-6-[2-(oxetan-3-yl)ethoxy]isoquinolin-1-amine
CID 170435778
[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite
CID 170450488
N-(6-chloro-3-pyridinyl)-6-[2-(3-methyloxetan-3-yl)ethoxy]isoquinolin-1-amine
CID 170435827
N-(6-chloro-3-pyridinyl)-6-[2-(3-fluoroazetidin-1-yl)ethoxy]isoquinolin-1-amine
CID 170435897
N-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine
CID 170435958
N-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine
CID 170435766
N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethoxy)isoquinolin-1-amine
CID 170450356
6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
CID 170450367
N-(6-chloro-3-pyridinyl)-6-(1,2-thiazol-4-ylmethoxy)isoquinolin-1-amine
CID 170435872
6-(2-bromoethoxy)-N-(4-methylsulfonylphenyl)isoquinolin-1-amine
CID 171500969
N-(6-chloro-3-pyridinyl)-6-methylisoquinolin-1-amine
CID 170435794

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine?
The IUPAC name of 6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine (CID 170436032) is 6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine.
What is the SMILES notation for 6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine?
The canonical SMILES for 6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine is Clc1ccc(Nc2nccc3cc(OCCBr)ccc23)cn1.
What is the InChIKey of 6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine?
The InChIKey is NXOJRGIYQWONNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN3O/c17-6-8-22-13-2-3-14-11(9-13)5-7-19-16(14)21-12-1-4-15(18)20-10-12/h1-5,7,9-10H,6,8H2,(H,19,21).
What are the key properties of 6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine?
6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine has a molecular weight of 378.66 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine is sourced from PubChem (CID 170436032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).