1-(3-butylisoquinolin-1-yl)oxy-3-fluoro-N,N-dimethylpropan-2-amine

C18H25FN2O — CID 70380925

IUPAC1-(3-butylisoquinolin-1-yl)oxy-3-fluoro-N,N-dimethylpropan-2-amine
SMILESCCCCc1cc2ccccc2c(OCC(CF)N(C)C)n1
InChIInChI=1S/C18H25FN2O/c1-4-5-9-15-11-14-8-6-7-10-17(14)18(20-15)22-13-16(12-19)21(2)3/h6-8,10-11,16H,4-5,9,12-13H2,1-3H3
InChIKeyLQSXVSGZWNUBNU-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.86
Rot. Bonds8

About 1-(3-butylisoquinolin-1-yl)oxy-3-fluoro-N,N-dimethylpropan-2-amine

1-(3-butylisoquinolin-1-yl)oxy-3-fluoro-N,N-dimethylpropan-2-amine (PubChem CID 70380925) has the molecular formula C18H25FN2O and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-(3-butylisoquinolin-1-yl)oxy-3-fluoro-N,N-dimethylpropan-2-amine.

Molecular Properties

Compound Name1-(3-butylisoquinolin-1-yl)oxy-3-fluoro-N,N-dimethylpropan-2-amine
PubChem CID70380925
Molecular FormulaC18H25FN2O
Molecular Weight304.41 g/mol
Exact Mass304.20
IUPAC Name1-(3-butylisoquinolin-1-yl)oxy-3-fluoro-N,N-dimethylpropan-2-amine
SMILESCCCCc1cc2ccccc2c(OCC(CF)N(C)C)n1
InChIInChI=1S/C18H25FN2O/c1-4-5-9-15-11-14-8-6-7-10-17(14)18(20-15)22-13-16(12-19)21(2)3/h6-8,10-11,16H,4-5,9,12-13H2,1-3H3
InChIKeyLQSXVSGZWNUBNU-UHFFFAOYSA-N
XLogP3.86
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-butylisoquinolin-1-yl)oxy-3-fluoro-N,N-dimethylpropan-2-amine?
The IUPAC name of 1-(3-butylisoquinolin-1-yl)oxy-3-fluoro-N,N-dimethylpropan-2-amine (CID 70380925) is 1-(3-butylisoquinolin-1-yl)oxy-3-fluoro-N,N-dimethylpropan-2-amine.
What is the SMILES notation for 1-(3-butylisoquinolin-1-yl)oxy-3-fluoro-N,N-dimethylpropan-2-amine?
The canonical SMILES for 1-(3-butylisoquinolin-1-yl)oxy-3-fluoro-N,N-dimethylpropan-2-amine is CCCCc1cc2ccccc2c(OCC(CF)N(C)C)n1.
What is the InChIKey of 1-(3-butylisoquinolin-1-yl)oxy-3-fluoro-N,N-dimethylpropan-2-amine?
The InChIKey is LQSXVSGZWNUBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O/c1-4-5-9-15-11-14-8-6-7-10-17(14)18(20-15)22-13-16(12-19)21(2)3/h6-8,10-11,16H,4-5,9,12-13H2,1-3H3.
What are the key properties of 1-(3-butylisoquinolin-1-yl)oxy-3-fluoro-N,N-dimethylpropan-2-amine?
1-(3-butylisoquinolin-1-yl)oxy-3-fluoro-N,N-dimethylpropan-2-amine has a molecular weight of 304.41 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butylisoquinolin-1-yl)oxy-3-fluoro-N,N-dimethylpropan-2-amine is sourced from PubChem (CID 70380925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).