N-(2-bromoethyl)-N-cyclobutyl-5-methoxyisoquinolin-1-amine

C16H19BrN2O — CID 106543272

IUPACN-(2-bromoethyl)-N-cyclobutyl-5-methoxyisoquinolin-1-amine
SMILESCOc1cccc2c(N(CCBr)C3CCC3)nccc12
InChIInChI=1S/C16H19BrN2O/c1-20-15-7-3-6-14-13(15)8-10-18-16(14)19(11-9-17)12-4-2-5-12/h3,6-8,10,12H,2,4-5,9,11H2,1H3
InChIKeyZLDMZLSJVUANOC-UHFFFAOYSA-N
MW335.25 g/mol
LogP4.00
Rot. Bonds5

About N-(2-bromoethyl)-N-cyclobutyl-5-methoxyisoquinolin-1-amine

N-(2-bromoethyl)-N-cyclobutyl-5-methoxyisoquinolin-1-amine (PubChem CID 106543272) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclobutyl-5-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclobutyl-5-methoxyisoquinolin-1-amine
PubChem CID106543272
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC NameN-(2-bromoethyl)-N-cyclobutyl-5-methoxyisoquinolin-1-amine
SMILESCOc1cccc2c(N(CCBr)C3CCC3)nccc12
InChIInChI=1S/C16H19BrN2O/c1-20-15-7-3-6-14-13(15)8-10-18-16(14)19(11-9-17)12-4-2-5-12/h3,6-8,10,12H,2,4-5,9,11H2,1H3
InChIKeyZLDMZLSJVUANOC-UHFFFAOYSA-N
XLogP4.00
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-N-propyl-N-pyrrolidin-3-ylisoquinolin-1-amine
CID 106540583
N-(2-bromoethyl)-N-cyclobutyl-3-propan-2-yloxypyridin-2-amine
CID 102871649
2-[cyclobutyl-(3-methoxy-2-pyridinyl)amino]ethanol
CID 102869021
N-(2-bromoethyl)-N-cyclopentyl-3-methylpyridin-2-amine
CID 80668380
2-[2-hydroxyethyl-(5-methoxyisoquinolin-1-yl)amino]ethanol
CID 106541407
N'-(5-bromoisoquinolin-1-yl)-N'-cyclobutylpropane-1,3-diamine
CID 106543638
N-(2-bromoethyl)-N-cyclopentyl-3-fluoropyridin-2-amine
CID 80669537
N-(2-bromoethyl)-N-cyclobutyl-6-methoxypyridin-2-amine
CID 102871547
N-butyl-N-(2-chloroethyl)-5-methoxyisoquinolin-1-amine
CID 106542513
2-[(5-methoxyisoquinolin-1-yl)-propylamino]ethanol
CID 106541421
N-(2-bromoethyl)-N-cyclopentylpyridin-2-amine
CID 80669086
1-[3-(bromomethyl)piperidin-1-yl]-5-methoxyisoquinoline
CID 106542924

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclobutyl-5-methoxyisoquinolin-1-amine?
The IUPAC name of N-(2-bromoethyl)-N-cyclobutyl-5-methoxyisoquinolin-1-amine (CID 106543272) is N-(2-bromoethyl)-N-cyclobutyl-5-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclobutyl-5-methoxyisoquinolin-1-amine?
The canonical SMILES for N-(2-bromoethyl)-N-cyclobutyl-5-methoxyisoquinolin-1-amine is COc1cccc2c(N(CCBr)C3CCC3)nccc12.
What is the InChIKey of N-(2-bromoethyl)-N-cyclobutyl-5-methoxyisoquinolin-1-amine?
The InChIKey is ZLDMZLSJVUANOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-20-15-7-3-6-14-13(15)8-10-18-16(14)19(11-9-17)12-4-2-5-12/h3,6-8,10,12H,2,4-5,9,11H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-cyclobutyl-5-methoxyisoquinolin-1-amine?
N-(2-bromoethyl)-N-cyclobutyl-5-methoxyisoquinolin-1-amine has a molecular weight of 335.25 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclobutyl-5-methoxyisoquinolin-1-amine is sourced from PubChem (CID 106543272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).