N,N-diethyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid

C17H25NO5 — CID 70682054

IUPACN,N-diethyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid
SMILESCCN(CC)CCOC/C=C/c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C15H23NO.C2H2O4/c1-3-16(4-2)12-14-17-13-8-11-15-9-6-5-7-10-15;3-1(4)2(5)6/h5-11H,3-4,12-14H2,1-2H3;(H,3,4)(H,5,6)/b11-8+;
InChIKeyJMMZDMGEHVIUGU-YGCVIUNWSA-N
MW323.39 g/mol
LogP2.21
Rot. Bonds8

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

N,N-diethyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid (PubChem CID 70682054) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is N,N-diethyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid.

Molecular Properties

Compound NameN,N-diethyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid
PubChem CID70682054
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC NameN,N-diethyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid
SMILESCCN(CC)CCOC/C=C/c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C15H23NO.C2H2O4/c1-3-16(4-2)12-14-17-13-8-11-15-9-6-5-7-10-15;3-1(4)2(5)6/h5-11H,3-4,12-14H2,1-2H3;(H,3,4)(H,5,6)/b11-8+;
InChIKeyJMMZDMGEHVIUGU-YGCVIUNWSA-N
XLogP2.21
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.21
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,N-diethyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid?
The IUPAC name of N,N-diethyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid (CID 70682054) is N,N-diethyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid.
What is the SMILES notation for N,N-diethyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid?
The canonical SMILES for N,N-diethyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid is CCN(CC)CCOC/C=C/c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N,N-diethyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid?
The InChIKey is JMMZDMGEHVIUGU-YGCVIUNWSA-N. The full InChI is InChI=1S/C15H23NO.C2H2O4/c1-3-16(4-2)12-14-17-13-8-11-15-9-6-5-7-10-15;3-1(4)2(5)6/h5-11H,3-4,12-14H2,1-2H3;(H,3,4)(H,5,6)/b11-8+;.
What are the key properties of N,N-diethyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid?
N,N-diethyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid has a molecular weight of 323.39 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(E)-3-phenylprop-2-enoxy]ethanamine;oxalic acid is sourced from PubChem (CID 70682054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).