2-(4-fluorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid

C20H24FNO7 — CID 17367731

IUPAC2-(4-fluorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid
SMILESCOc1ccc(CNCCc2ccc(F)cc2)c(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C18H22FNO3.C2H2O4/c1-21-16-9-6-14(17(22-2)18(16)23-3)12-20-11-10-13-4-7-15(19)8-5-13;3-1(4)2(5)6/h4-9,20H,10-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyNBFMFSIEWXUFTP-UHFFFAOYSA-N
MW409.41 g/mol
LogP2.34
Rot. Bonds8

About 2-(4-fluorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid

2-(4-fluorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid (PubChem CID 17367731) has the molecular formula C20H24FNO7 and a molecular weight of 409.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid
PubChem CID17367731
Molecular FormulaC20H24FNO7
Molecular Weight409.41 g/mol
Exact Mass409.15
IUPAC Name2-(4-fluorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid
SMILESCOc1ccc(CNCCc2ccc(F)cc2)c(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C18H22FNO3.C2H2O4/c1-21-16-9-6-14(17(22-2)18(16)23-3)12-20-11-10-13-4-7-15(19)8-5-13;3-1(4)2(5)6/h4-9,20H,10-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyNBFMFSIEWXUFTP-UHFFFAOYSA-N
XLogP2.34
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 2850110
2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid
CID 17367733
N-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(3-fluorophenyl)ethanamine;oxalic acid
CID 17367514
oxalic acid;1-phenyl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 17052977
2-(2-fluorophenyl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid
CID 17367744
4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid
CID 60782759
N-[(3,5-dimethoxyphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)methanamine;oxalic acid
CID 146115791
2-(3,4-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 90486198
3-[(2,3,4-trimethoxyphenyl)methylamino]propanamide
CID 43553337
N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride
CID 139593123
2-(4-fluorophenyl)-N-(1H-indol-3-ylmethyl)ethanamine;oxalic acid
CID 126477748
N-benzyl-3-[(2,3,4-trimethoxyphenyl)methylamino]propanamide
CID 51129427

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid?
The IUPAC name of 2-(4-fluorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid (CID 17367731) is 2-(4-fluorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid?
The canonical SMILES for 2-(4-fluorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid is COc1ccc(CNCCc2ccc(F)cc2)c(OC)c1OC.O=C(O)C(=O)O.
What is the InChIKey of 2-(4-fluorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid?
The InChIKey is NBFMFSIEWXUFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO3.C2H2O4/c1-21-16-9-6-14(17(22-2)18(16)23-3)12-20-11-10-13-4-7-15(19)8-5-13;3-1(4)2(5)6/h4-9,20H,10-12H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 2-(4-fluorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid?
2-(4-fluorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid has a molecular weight of 409.41 g/mol, XLogP of 2.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid is sourced from PubChem (CID 17367731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).