N-(2-bromoethyl)-6-methoxy-N-propan-2-ylisoquinolin-1-amine

C15H19BrN2O — CID 106542836

IUPACN-(2-bromoethyl)-6-methoxy-N-propan-2-ylisoquinolin-1-amine
SMILESCOc1ccc2c(N(CCBr)C(C)C)nccc2c1
InChIInChI=1S/C15H19BrN2O/c1-11(2)18(9-7-16)15-14-5-4-13(19-3)10-12(14)6-8-17-15/h4-6,8,10-11H,7,9H2,1-3H3
InChIKeyRPGNPUIGBXXMAR-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.85
Rot. Bonds5

About N-(2-bromoethyl)-6-methoxy-N-propan-2-ylisoquinolin-1-amine

N-(2-bromoethyl)-6-methoxy-N-propan-2-ylisoquinolin-1-amine (PubChem CID 106542836) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is N-(2-bromoethyl)-6-methoxy-N-propan-2-ylisoquinolin-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-6-methoxy-N-propan-2-ylisoquinolin-1-amine
PubChem CID106542836
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC NameN-(2-bromoethyl)-6-methoxy-N-propan-2-ylisoquinolin-1-amine
SMILESCOc1ccc2c(N(CCBr)C(C)C)nccc2c1
InChIInChI=1S/C15H19BrN2O/c1-11(2)18(9-7-16)15-14-5-4-13(19-3)10-12(14)6-8-17-15/h4-6,8,10-11H,7,9H2,1-3H3
InChIKeyRPGNPUIGBXXMAR-UHFFFAOYSA-N
XLogP3.85
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.85
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

N-(3-bromopropyl)-7-methoxy-N-propan-2-ylisoquinolin-1-amine
CID 106542939
N-(2-bromoethyl)-6-methoxy-N-(2-methoxyethyl)isoquinolin-1-amine
CID 106543060
4-[(6-methoxyisoquinolin-1-yl)-methylamino]butan-2-ol
CID 106541598
N-(2-bromo-3-methoxypropyl)-6-methoxy-N-methylisoquinolin-1-amine
CID 106542944
2-[(6,7-dimethoxyisoquinolin-1-yl)-propan-2-ylamino]ethanol
CID 106541350
3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid
CID 106536063
N'-(6-methoxyisoquinolin-1-yl)-N,N'-dimethylpropane-1,3-diamine
CID 106536904
5-bromo-N-(2-bromoethyl)-N-propan-2-ylisoquinolin-1-amine
CID 106542837
N-(5-bromopentyl)-7-methoxy-N-methylisoquinolin-1-amine
CID 107205211
N'-hydroxy-3-[(6-methoxyisoquinolin-1-yl)-methylamino]butanimidamide
CID 106537052
1-chloro-6-methoxyisoquinoline;ethane
CID 91465219
N-(4-bromopentan-2-yl)-6-methoxyisoquinolin-1-amine
CID 106543031

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-6-methoxy-N-propan-2-ylisoquinolin-1-amine?
The IUPAC name of N-(2-bromoethyl)-6-methoxy-N-propan-2-ylisoquinolin-1-amine (CID 106542836) is N-(2-bromoethyl)-6-methoxy-N-propan-2-ylisoquinolin-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-6-methoxy-N-propan-2-ylisoquinolin-1-amine?
The canonical SMILES for N-(2-bromoethyl)-6-methoxy-N-propan-2-ylisoquinolin-1-amine is COc1ccc2c(N(CCBr)C(C)C)nccc2c1.
What is the InChIKey of N-(2-bromoethyl)-6-methoxy-N-propan-2-ylisoquinolin-1-amine?
The InChIKey is RPGNPUIGBXXMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c1-11(2)18(9-7-16)15-14-5-4-13(19-3)10-12(14)6-8-17-15/h4-6,8,10-11H,7,9H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-6-methoxy-N-propan-2-ylisoquinolin-1-amine?
N-(2-bromoethyl)-6-methoxy-N-propan-2-ylisoquinolin-1-amine has a molecular weight of 323.23 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-6-methoxy-N-propan-2-ylisoquinolin-1-amine is sourced from PubChem (CID 106542836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).