N-benzyl-N-methyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid

C21H25NO5 — CID 70692612

IUPACN-benzyl-N-methyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid
SMILESCN(CCOC/C=C/c1ccccc1)Cc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H23NO.C2H2O4/c1-20(17-19-11-6-3-7-12-19)14-16-21-15-8-13-18-9-4-2-5-10-18;3-1(4)2(5)6/h2-13H,14-17H2,1H3;(H,3,4)(H,5,6)/b13-8+;
InChIKeyRHGBERGTVQEGML-FNXZNAJJSA-N
MW371.43 g/mol
LogP3.00
Rot. Bonds8

About N-benzyl-N-methyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid

N-benzyl-N-methyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid (PubChem CID 70692612) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid
PubChem CID70692612
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC NameN-benzyl-N-methyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid
SMILESCN(CCOC/C=C/c1ccccc1)Cc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H23NO.C2H2O4/c1-20(17-19-11-6-3-7-12-19)14-16-21-15-8-13-18-9-4-2-5-10-18;3-1(4)2(5)6/h2-13H,14-17H2,1H3;(H,3,4)(H,5,6)/b13-8+;
InChIKeyRHGBERGTVQEGML-FNXZNAJJSA-N
XLogP3.00
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.00
H-Bond Donors ≤ 52
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-N-methyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid?
The IUPAC name of N-benzyl-N-methyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid (CID 70692612) is N-benzyl-N-methyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid.
What is the SMILES notation for N-benzyl-N-methyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid?
The canonical SMILES for N-benzyl-N-methyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid is CN(CCOC/C=C/c1ccccc1)Cc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-N-methyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid?
The InChIKey is RHGBERGTVQEGML-FNXZNAJJSA-N. The full InChI is InChI=1S/C19H23NO.C2H2O4/c1-20(17-19-11-6-3-7-12-19)14-16-21-15-8-13-18-9-4-2-5-10-18;3-1(4)2(5)6/h2-13H,14-17H2,1H3;(H,3,4)(H,5,6)/b13-8+;.
What are the key properties of N-benzyl-N-methyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid?
N-benzyl-N-methyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid has a molecular weight of 371.43 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid is sourced from PubChem (CID 70692612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).