2-(3-butylisoquinolin-1-yl)oxy-N-[chloro(fluoro)methyl]-N-methylethanamine

C17H22ClFN2O — CID 70109233

IUPAC2-(3-butylisoquinolin-1-yl)oxy-N-[chloro(fluoro)methyl]-N-methylethanamine
SMILESCCCCc1cc2ccccc2c(OCCN(C)C(F)Cl)n1
InChIInChI=1S/C17H22ClFN2O/c1-3-4-8-14-12-13-7-5-6-9-15(13)16(20-14)22-11-10-21(2)17(18)19/h5-7,9,12,17H,3-4,8,10-11H2,1-2H3
InChIKeyOVYFYKIHIDPFPJ-UHFFFAOYSA-N
MW324.83 g/mol
LogP4.38
Rot. Bonds8

About 2-(3-butylisoquinolin-1-yl)oxy-N-[chloro(fluoro)methyl]-N-methylethanamine

2-(3-butylisoquinolin-1-yl)oxy-N-[chloro(fluoro)methyl]-N-methylethanamine (PubChem CID 70109233) has the molecular formula C17H22ClFN2O and a molecular weight of 324.83 g/mol. Its IUPAC name is 2-(3-butylisoquinolin-1-yl)oxy-N-[chloro(fluoro)methyl]-N-methylethanamine.

Molecular Properties

Compound Name2-(3-butylisoquinolin-1-yl)oxy-N-[chloro(fluoro)methyl]-N-methylethanamine
PubChem CID70109233
Molecular FormulaC17H22ClFN2O
Molecular Weight324.83 g/mol
Exact Mass324.14
IUPAC Name2-(3-butylisoquinolin-1-yl)oxy-N-[chloro(fluoro)methyl]-N-methylethanamine
SMILESCCCCc1cc2ccccc2c(OCCN(C)C(F)Cl)n1
InChIInChI=1S/C17H22ClFN2O/c1-3-4-8-14-12-13-7-5-6-9-15(13)16(20-14)22-11-10-21(2)17(18)19/h5-7,9,12,17H,3-4,8,10-11H2,1-2H3
InChIKeyOVYFYKIHIDPFPJ-UHFFFAOYSA-N
XLogP4.38
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butylisoquinolin-1-yl)oxy-N-[chloro(fluoro)methyl]-N-methylethanamine?
The IUPAC name of 2-(3-butylisoquinolin-1-yl)oxy-N-[chloro(fluoro)methyl]-N-methylethanamine (CID 70109233) is 2-(3-butylisoquinolin-1-yl)oxy-N-[chloro(fluoro)methyl]-N-methylethanamine.
What is the SMILES notation for 2-(3-butylisoquinolin-1-yl)oxy-N-[chloro(fluoro)methyl]-N-methylethanamine?
The canonical SMILES for 2-(3-butylisoquinolin-1-yl)oxy-N-[chloro(fluoro)methyl]-N-methylethanamine is CCCCc1cc2ccccc2c(OCCN(C)C(F)Cl)n1.
What is the InChIKey of 2-(3-butylisoquinolin-1-yl)oxy-N-[chloro(fluoro)methyl]-N-methylethanamine?
The InChIKey is OVYFYKIHIDPFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O/c1-3-4-8-14-12-13-7-5-6-9-15(13)16(20-14)22-11-10-21(2)17(18)19/h5-7,9,12,17H,3-4,8,10-11H2,1-2H3.
What are the key properties of 2-(3-butylisoquinolin-1-yl)oxy-N-[chloro(fluoro)methyl]-N-methylethanamine?
2-(3-butylisoquinolin-1-yl)oxy-N-[chloro(fluoro)methyl]-N-methylethanamine has a molecular weight of 324.83 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylisoquinolin-1-yl)oxy-N-[chloro(fluoro)methyl]-N-methylethanamine is sourced from PubChem (CID 70109233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).