N-benzyl-2-[2-(2,3,5-trimethylphenoxy)ethoxy]ethanamine

C20H27NO2 — CID 2181384

IUPACN-benzyl-2-[2-(2,3,5-trimethylphenoxy)ethoxy]ethanamine
SMILESCc1cc(C)c(C)c(OCCOCCNCc2ccccc2)c1
InChIInChI=1S/C20H27NO2/c1-16-13-17(2)18(3)20(14-16)23-12-11-22-10-9-21-15-19-7-5-4-6-8-19/h4-8,13-14,21H,9-12,15H2,1-3H3
InChIKeyGSKHOQBJOCBFOO-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.80
Rot. Bonds9

About N-benzyl-2-[2-(2,3,5-trimethylphenoxy)ethoxy]ethanamine

N-benzyl-2-[2-(2,3,5-trimethylphenoxy)ethoxy]ethanamine (PubChem CID 2181384) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is N-benzyl-2-[2-(2,3,5-trimethylphenoxy)ethoxy]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-[2-(2,3,5-trimethylphenoxy)ethoxy]ethanamine
PubChem CID2181384
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC NameN-benzyl-2-[2-(2,3,5-trimethylphenoxy)ethoxy]ethanamine
SMILESCc1cc(C)c(C)c(OCCOCCNCc2ccccc2)c1
InChIInChI=1S/C20H27NO2/c1-16-13-17(2)18(3)20(14-16)23-12-11-22-10-9-21-15-19-7-5-4-6-8-19/h4-8,13-14,21H,9-12,15H2,1-3H3
InChIKeyGSKHOQBJOCBFOO-UHFFFAOYSA-N
XLogP3.80
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-(2,3,5-trimethylphenoxy)ethoxy]ethanamine?
The IUPAC name of N-benzyl-2-[2-(2,3,5-trimethylphenoxy)ethoxy]ethanamine (CID 2181384) is N-benzyl-2-[2-(2,3,5-trimethylphenoxy)ethoxy]ethanamine.
What is the SMILES notation for N-benzyl-2-[2-(2,3,5-trimethylphenoxy)ethoxy]ethanamine?
The canonical SMILES for N-benzyl-2-[2-(2,3,5-trimethylphenoxy)ethoxy]ethanamine is Cc1cc(C)c(C)c(OCCOCCNCc2ccccc2)c1.
What is the InChIKey of N-benzyl-2-[2-(2,3,5-trimethylphenoxy)ethoxy]ethanamine?
The InChIKey is GSKHOQBJOCBFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-16-13-17(2)18(3)20(14-16)23-12-11-22-10-9-21-15-19-7-5-4-6-8-19/h4-8,13-14,21H,9-12,15H2,1-3H3.
What are the key properties of N-benzyl-2-[2-(2,3,5-trimethylphenoxy)ethoxy]ethanamine?
N-benzyl-2-[2-(2,3,5-trimethylphenoxy)ethoxy]ethanamine has a molecular weight of 313.44 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-(2,3,5-trimethylphenoxy)ethoxy]ethanamine is sourced from PubChem (CID 2181384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).