N-benzyl-2-(2,4,6-trimethylphenoxy)ethanamine;oxalic acid

C20H25NO5 — CID 2934119

IUPACN-benzyl-2-(2,4,6-trimethylphenoxy)ethanamine;oxalic acid
SMILESCc1cc(C)c(OCCNCc2ccccc2)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H23NO.C2H2O4/c1-14-11-15(2)18(16(3)12-14)20-10-9-19-13-17-7-5-4-6-8-17;3-1(4)2(5)6/h4-8,11-12,19H,9-10,13H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyKVAWKDCNKUXNQG-UHFFFAOYSA-N
MW359.42 g/mol
LogP2.94
Rot. Bonds6

About N-benzyl-2-(2,4,6-trimethylphenoxy)ethanamine;oxalic acid

N-benzyl-2-(2,4,6-trimethylphenoxy)ethanamine;oxalic acid (PubChem CID 2934119) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is N-benzyl-2-(2,4,6-trimethylphenoxy)ethanamine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-2-(2,4,6-trimethylphenoxy)ethanamine;oxalic acid
PubChem CID2934119
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC NameN-benzyl-2-(2,4,6-trimethylphenoxy)ethanamine;oxalic acid
SMILESCc1cc(C)c(OCCNCc2ccccc2)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H23NO.C2H2O4/c1-14-11-15(2)18(16(3)12-14)20-10-9-19-13-17-7-5-4-6-8-17;3-1(4)2(5)6/h4-8,11-12,19H,9-10,13H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyKVAWKDCNKUXNQG-UHFFFAOYSA-N
XLogP2.94
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2,4,6-trimethylphenoxy)ethanamine;oxalic acid?
The IUPAC name of N-benzyl-2-(2,4,6-trimethylphenoxy)ethanamine;oxalic acid (CID 2934119) is N-benzyl-2-(2,4,6-trimethylphenoxy)ethanamine;oxalic acid.
What is the SMILES notation for N-benzyl-2-(2,4,6-trimethylphenoxy)ethanamine;oxalic acid?
The canonical SMILES for N-benzyl-2-(2,4,6-trimethylphenoxy)ethanamine;oxalic acid is Cc1cc(C)c(OCCNCc2ccccc2)c(C)c1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-2-(2,4,6-trimethylphenoxy)ethanamine;oxalic acid?
The InChIKey is KVAWKDCNKUXNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO.C2H2O4/c1-14-11-15(2)18(16(3)12-14)20-10-9-19-13-17-7-5-4-6-8-17;3-1(4)2(5)6/h4-8,11-12,19H,9-10,13H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-2-(2,4,6-trimethylphenoxy)ethanamine;oxalic acid?
N-benzyl-2-(2,4,6-trimethylphenoxy)ethanamine;oxalic acid has a molecular weight of 359.42 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2,4,6-trimethylphenoxy)ethanamine;oxalic acid is sourced from PubChem (CID 2934119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).