N-(2-bromo-3-methoxypropyl)-6-methoxy-N-methylisoquinolin-1-amine

C15H19BrN2O2 — CID 106542944

IUPACN-(2-bromo-3-methoxypropyl)-6-methoxy-N-methylisoquinolin-1-amine
SMILESCOCC(Br)CN(C)c1nccc2cc(OC)ccc12
InChIInChI=1S/C15H19BrN2O2/c1-18(9-12(16)10-19-2)15-14-5-4-13(20-3)8-11(14)6-7-17-15/h4-8,12H,9-10H2,1-3H3
InChIKeyXKGSSRIUZDPSOT-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.09
Rot. Bonds6

About N-(2-bromo-3-methoxypropyl)-6-methoxy-N-methylisoquinolin-1-amine

N-(2-bromo-3-methoxypropyl)-6-methoxy-N-methylisoquinolin-1-amine (PubChem CID 106542944) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-6-methoxy-N-methylisoquinolin-1-amine.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-6-methoxy-N-methylisoquinolin-1-amine
PubChem CID106542944
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC NameN-(2-bromo-3-methoxypropyl)-6-methoxy-N-methylisoquinolin-1-amine
SMILESCOCC(Br)CN(C)c1nccc2cc(OC)ccc12
InChIInChI=1S/C15H19BrN2O2/c1-18(9-12(16)10-19-2)15-14-5-4-13(20-3)8-11(14)6-7-17-15/h4-8,12H,9-10H2,1-3H3
InChIKeyXKGSSRIUZDPSOT-UHFFFAOYSA-N
XLogP3.09
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-bromo-3-methoxypropyl)-6-methoxy-N-methylisoquinolin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid
CID 106536063
4-[(6-methoxyisoquinolin-1-yl)-methylamino]butan-2-ol
CID 106541598
N'-(6-methoxyisoquinolin-1-yl)-N,N'-dimethylpropane-1,3-diamine
CID 106536904
N-(2-bromoethyl)-6-methoxy-N-(2-methoxyethyl)isoquinolin-1-amine
CID 106543060
N-(2-bromoethyl)-6-methoxy-N-propan-2-ylisoquinolin-1-amine
CID 106542836
N-cyclopropyl-N'-(6-methoxyisoquinolin-1-yl)-N'-methylethane-1,2-diamine
CID 106542318
N-(2-bromo-3-methoxypropyl)-3-fluoro-N-methylpyridin-2-amine
CID 80674688
N-(5-bromopentyl)-7-methoxy-N-methylisoquinolin-1-amine
CID 107205211
N-(6-methoxyisoquinolin-1-yl)-N,3,3-trimethylbutanamide
CID 142430525
N'-hydroxy-3-[(6-methoxyisoquinolin-1-yl)-methylamino]butanimidamide
CID 106537052
1-chloro-6-methoxyisoquinoline;ethane
CID 91465219
N'-(7-methoxyisoquinolin-1-yl)-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 106542308

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-6-methoxy-N-methylisoquinolin-1-amine?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-6-methoxy-N-methylisoquinolin-1-amine (CID 106542944) is N-(2-bromo-3-methoxypropyl)-6-methoxy-N-methylisoquinolin-1-amine.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-6-methoxy-N-methylisoquinolin-1-amine?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-6-methoxy-N-methylisoquinolin-1-amine is COCC(Br)CN(C)c1nccc2cc(OC)ccc12.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-6-methoxy-N-methylisoquinolin-1-amine?
The InChIKey is XKGSSRIUZDPSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-18(9-12(16)10-19-2)15-14-5-4-13(20-3)8-11(14)6-7-17-15/h4-8,12H,9-10H2,1-3H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-6-methoxy-N-methylisoquinolin-1-amine?
N-(2-bromo-3-methoxypropyl)-6-methoxy-N-methylisoquinolin-1-amine has a molecular weight of 339.23 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-6-methoxy-N-methylisoquinolin-1-amine is sourced from PubChem (CID 106542944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).