N-benzyl-2-(4-fluorophenoxy)-N-methylethanamine;oxalic acid

C18H20FNO5 — CID 2934712

IUPACN-benzyl-2-(4-fluorophenoxy)-N-methylethanamine;oxalic acid
SMILESCN(CCOc1ccc(F)cc1)Cc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C16H18FNO.C2H2O4/c1-18(13-14-5-3-2-4-6-14)11-12-19-16-9-7-15(17)8-10-16;3-1(4)2(5)6/h2-10H,11-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyJVXCTPCRAZDHQT-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.49
Rot. Bonds6

About N-benzyl-2-(4-fluorophenoxy)-N-methylethanamine;oxalic acid

N-benzyl-2-(4-fluorophenoxy)-N-methylethanamine;oxalic acid (PubChem CID 2934712) has the molecular formula C18H20FNO5 and a molecular weight of 349.36 g/mol. Its IUPAC name is N-benzyl-2-(4-fluorophenoxy)-N-methylethanamine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-2-(4-fluorophenoxy)-N-methylethanamine;oxalic acid
PubChem CID2934712
Molecular FormulaC18H20FNO5
Molecular Weight349.36 g/mol
Exact Mass349.13
IUPAC NameN-benzyl-2-(4-fluorophenoxy)-N-methylethanamine;oxalic acid
SMILESCN(CCOc1ccc(F)cc1)Cc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C16H18FNO.C2H2O4/c1-18(13-14-5-3-2-4-6-14)11-12-19-16-9-7-15(17)8-10-16;3-1(4)2(5)6/h2-10H,11-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyJVXCTPCRAZDHQT-UHFFFAOYSA-N
XLogP2.49
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-fluorophenoxy)-N-methylethanamine;oxalic acid?
The IUPAC name of N-benzyl-2-(4-fluorophenoxy)-N-methylethanamine;oxalic acid (CID 2934712) is N-benzyl-2-(4-fluorophenoxy)-N-methylethanamine;oxalic acid.
What is the SMILES notation for N-benzyl-2-(4-fluorophenoxy)-N-methylethanamine;oxalic acid?
The canonical SMILES for N-benzyl-2-(4-fluorophenoxy)-N-methylethanamine;oxalic acid is CN(CCOc1ccc(F)cc1)Cc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-2-(4-fluorophenoxy)-N-methylethanamine;oxalic acid?
The InChIKey is JVXCTPCRAZDHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO.C2H2O4/c1-18(13-14-5-3-2-4-6-14)11-12-19-16-9-7-15(17)8-10-16;3-1(4)2(5)6/h2-10H,11-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-2-(4-fluorophenoxy)-N-methylethanamine;oxalic acid?
N-benzyl-2-(4-fluorophenoxy)-N-methylethanamine;oxalic acid has a molecular weight of 349.36 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-fluorophenoxy)-N-methylethanamine;oxalic acid is sourced from PubChem (CID 2934712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).