N,N-diethyl-2-[[1-[3-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine

C25H36N2O2 — CID 5022953

IUPACN,N-diethyl-2-[[1-[3-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine
SMILESCCN(CC)CCOc1ccc2c(c1)CCNC2c1cccc(OCC(C)C)c1
InChIInChI=1S/C25H36N2O2/c1-5-27(6-2)14-15-28-23-10-11-24-20(16-23)12-13-26-25(24)21-8-7-9-22(17-21)29-18-19(3)4/h7-11,16-17,19,25-26H,5-6,12-15,18H2,1-4H3
InChIKeyVMNYNRUMGCZUNK-UHFFFAOYSA-N
MW396.58 g/mol
LogP4.68
Rot. Bonds10

About N,N-diethyl-2-[[1-[3-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine

N,N-diethyl-2-[[1-[3-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine (PubChem CID 5022953) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is N,N-diethyl-2-[[1-[3-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[[1-[3-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine
PubChem CID5022953
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC NameN,N-diethyl-2-[[1-[3-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine
SMILESCCN(CC)CCOc1ccc2c(c1)CCNC2c1cccc(OCC(C)C)c1
InChIInChI=1S/C25H36N2O2/c1-5-27(6-2)14-15-28-23-10-11-24-20(16-23)12-13-26-25(24)21-8-7-9-22(17-21)29-18-19(3)4/h7-11,16-17,19,25-26H,5-6,12-15,18H2,1-4H3
InChIKeyVMNYNRUMGCZUNK-UHFFFAOYSA-N
XLogP4.68
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N,N-diethyl-2-[[1-[3-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine with MolForge

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Related Compounds

2-[3-(6-ethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenoxy]-N,N-diethylethanamine
CID 5132906
N,N-diethyl-2-[3-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)phenoxy]ethanamine
CID 4274536
2-[[1-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine
CID 4319798
6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 4690847
1-(3-butoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 3640554
N,N-diethyl-2-[[1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine
CID 3382143
N,N-dimethyl-2-[[1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine
CID 3913878
6-ethoxy-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 5237001
2-[[1-(5-chloro-2-methoxy-4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine
CID 3877498
2-[[1-(5-chloro-2-ethoxy-3-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-diethylethanamine
CID 4012672
1-(3-butoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4008322
2-[[1-(3,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]-N,N-dimethylethanamine
CID 4019732

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[1-[3-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine?
The IUPAC name of N,N-diethyl-2-[[1-[3-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine (CID 5022953) is N,N-diethyl-2-[[1-[3-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[[1-[3-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine?
The canonical SMILES for N,N-diethyl-2-[[1-[3-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine is CCN(CC)CCOc1ccc2c(c1)CCNC2c1cccc(OCC(C)C)c1.
What is the InChIKey of N,N-diethyl-2-[[1-[3-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine?
The InChIKey is VMNYNRUMGCZUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-5-27(6-2)14-15-28-23-10-11-24-20(16-23)12-13-26-25(24)21-8-7-9-22(17-21)29-18-19(3)4/h7-11,16-17,19,25-26H,5-6,12-15,18H2,1-4H3.
What are the key properties of N,N-diethyl-2-[[1-[3-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine?
N,N-diethyl-2-[[1-[3-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine has a molecular weight of 396.58 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[1-[3-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]oxy]ethanamine is sourced from PubChem (CID 5022953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).