N-[(5-ethoxy-2-methoxy-3,4,6-trimethylphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine

C26H39NO3 — CID 19957692

IUPACN-[(5-ethoxy-2-methoxy-3,4,6-trimethylphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine
SMILESCCOc1c(C)c(C)c(OC)c(CN(C)CCOc2cc(C)ccc2C(C)C)c1C
InChIInChI=1S/C26H39NO3/c1-10-29-25-19(5)20(6)26(28-9)23(21(25)7)16-27(8)13-14-30-24-15-18(4)11-12-22(24)17(2)3/h11-12,15,17H,10,13-14,16H2,1-9H3
InChIKeyVHRLDTQFGRPCTJ-UHFFFAOYSA-N
MW413.60 g/mol
LogP5.96
Rot. Bonds10

About N-[(5-ethoxy-2-methoxy-3,4,6-trimethylphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine

N-[(5-ethoxy-2-methoxy-3,4,6-trimethylphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine (PubChem CID 19957692) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is N-[(5-ethoxy-2-methoxy-3,4,6-trimethylphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine.

Molecular Properties

Compound NameN-[(5-ethoxy-2-methoxy-3,4,6-trimethylphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine
PubChem CID19957692
Molecular FormulaC26H39NO3
Molecular Weight413.60 g/mol
Exact Mass413.29
IUPAC NameN-[(5-ethoxy-2-methoxy-3,4,6-trimethylphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine
SMILESCCOc1c(C)c(C)c(OC)c(CN(C)CCOc2cc(C)ccc2C(C)C)c1C
InChIInChI=1S/C26H39NO3/c1-10-29-25-19(5)20(6)26(28-9)23(21(25)7)16-27(8)13-14-30-24-15-18(4)11-12-22(24)17(2)3/h11-12,15,17H,10,13-14,16H2,1-9H3
InChIKeyVHRLDTQFGRPCTJ-UHFFFAOYSA-N
XLogP5.96
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.60
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-ethoxy-2-methoxy-3,4,6-trimethylphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine?
The IUPAC name of N-[(5-ethoxy-2-methoxy-3,4,6-trimethylphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine (CID 19957692) is N-[(5-ethoxy-2-methoxy-3,4,6-trimethylphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine.
What is the SMILES notation for N-[(5-ethoxy-2-methoxy-3,4,6-trimethylphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine?
The canonical SMILES for N-[(5-ethoxy-2-methoxy-3,4,6-trimethylphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine is CCOc1c(C)c(C)c(OC)c(CN(C)CCOc2cc(C)ccc2C(C)C)c1C.
What is the InChIKey of N-[(5-ethoxy-2-methoxy-3,4,6-trimethylphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine?
The InChIKey is VHRLDTQFGRPCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO3/c1-10-29-25-19(5)20(6)26(28-9)23(21(25)7)16-27(8)13-14-30-24-15-18(4)11-12-22(24)17(2)3/h11-12,15,17H,10,13-14,16H2,1-9H3.
What are the key properties of N-[(5-ethoxy-2-methoxy-3,4,6-trimethylphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine?
N-[(5-ethoxy-2-methoxy-3,4,6-trimethylphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine has a molecular weight of 413.60 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethoxy-2-methoxy-3,4,6-trimethylphenyl)methyl]-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)ethanamine is sourced from PubChem (CID 19957692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).