N-ethyl-N-[[1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine

C17H25F3N2 — CID 112721623

IUPACN-ethyl-N-[[1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine
SMILESCCN(CC)Cc1ccc2c(c1)CCN(CC(F)(F)F)C2C
InChIInChI=1S/C17H25F3N2/c1-4-21(5-2)11-14-6-7-16-13(3)22(12-17(18,19)20)9-8-15(16)10-14/h6-7,10,13H,4-5,8-9,11-12H2,1-3H3
InChIKeyDMQRKGLYYNEBNE-UHFFFAOYSA-N
MW314.40 g/mol
LogP4.01
Rot. Bonds5

About N-ethyl-N-[[1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine

N-ethyl-N-[[1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine (PubChem CID 112721623) has the molecular formula C17H25F3N2 and a molecular weight of 314.40 g/mol. Its IUPAC name is N-ethyl-N-[[1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[[1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine
PubChem CID112721623
Molecular FormulaC17H25F3N2
Molecular Weight314.40 g/mol
Exact Mass314.20
IUPAC NameN-ethyl-N-[[1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine
SMILESCCN(CC)Cc1ccc2c(c1)CCN(CC(F)(F)F)C2C
InChIInChI=1S/C17H25F3N2/c1-4-21(5-2)11-14-6-7-16-13(3)22(12-17(18,19)20)9-8-15(16)10-14/h6-7,10,13H,4-5,8-9,11-12H2,1-3H3
InChIKeyDMQRKGLYYNEBNE-UHFFFAOYSA-N
XLogP4.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-ethyl-N-[[1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine with MolForge

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Related Compounds

6-methoxy-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 174915257
(2-ethyl-1-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methanol
CID 83956657
1-(1,2-diethyl-3,4-dihydro-1H-isoquinolin-6-yl)-N,N-dimethylmethanamine
CID 112721605
N-(2,3-dihydro-1H-indol-5-ylmethyl)-N-ethylethanamine
CID 22898575
methyl 6-(diethylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721533
(2R)-1-[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methoxypropan-2-ol
CID 99104966
1,2-diethyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 112721608
1-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one
CID 20608520
1-(5-bromo-2-pyridinyl)-6-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 146267027
1-[[3-(diethylaminomethyl)phenyl]methyl]pyrrolidin-2-one
CID 70502811
6-methoxy-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-amine
CID 174915325
1-[2,3-dihydro-1H-inden-5-ylmethyl(ethyl)amino]-2-methylpropan-2-ol
CID 78966629

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine?
The IUPAC name of N-ethyl-N-[[1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine (CID 112721623) is N-ethyl-N-[[1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[[1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine?
The canonical SMILES for N-ethyl-N-[[1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine is CCN(CC)Cc1ccc2c(c1)CCN(CC(F)(F)F)C2C.
What is the InChIKey of N-ethyl-N-[[1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine?
The InChIKey is DMQRKGLYYNEBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2/c1-4-21(5-2)11-14-6-7-16-13(3)22(12-17(18,19)20)9-8-15(16)10-14/h6-7,10,13H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of N-ethyl-N-[[1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine?
N-ethyl-N-[[1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine has a molecular weight of 314.40 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine is sourced from PubChem (CID 112721623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).