3-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine

C15H18F3N3 — CID 62283844

IUPAC3-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine
SMILESCCNCc1cc2ccccc2c(N(C)CC(F)(F)F)n1
InChIInChI=1S/C15H18F3N3/c1-3-19-9-12-8-11-6-4-5-7-13(11)14(20-12)21(2)10-15(16,17)18/h4-8,19H,3,9-10H2,1-2H3
InChIKeyPDNINCRQIYKUJY-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.34
Rot. Bonds5

About 3-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine

3-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine (PubChem CID 62283844) has the molecular formula C15H18F3N3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 3-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine.

Molecular Properties

Compound Name3-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine
PubChem CID62283844
Molecular FormulaC15H18F3N3
Molecular Weight297.32 g/mol
Exact Mass297.15
IUPAC Name3-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine
SMILESCCNCc1cc2ccccc2c(N(C)CC(F)(F)F)n1
InChIInChI=1S/C15H18F3N3/c1-3-19-9-12-8-11-6-4-5-7-13(11)14(20-12)21(2)10-15(16,17)18/h4-8,19H,3,9-10H2,1-2H3
InChIKeyPDNINCRQIYKUJY-UHFFFAOYSA-N
XLogP3.34
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine?
The IUPAC name of 3-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine (CID 62283844) is 3-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine.
What is the SMILES notation for 3-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine?
The canonical SMILES for 3-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine is CCNCc1cc2ccccc2c(N(C)CC(F)(F)F)n1.
What is the InChIKey of 3-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine?
The InChIKey is PDNINCRQIYKUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3/c1-3-19-9-12-8-11-6-4-5-7-13(11)14(20-12)21(2)10-15(16,17)18/h4-8,19H,3,9-10H2,1-2H3.
What are the key properties of 3-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine?
3-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine has a molecular weight of 297.32 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)isoquinolin-1-amine is sourced from PubChem (CID 62283844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).