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

C20H24FNO6 — CID 17367514

IUPACN-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(3-fluorophenyl)ethanamine;oxalic acid
SMILESCOc1ccc(CNCCc2cccc(F)c2)c(OC)c1C.O=C(O)C(=O)O
InChIInChI=1S/C18H22FNO2.C2H2O4/c1-13-17(21-2)8-7-15(18(13)22-3)12-20-10-9-14-5-4-6-16(19)11-14;3-1(4)2(5)6/h4-8,11,20H,9-10,12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyBCNSXWKLGKTFCP-UHFFFAOYSA-N
MW393.41 g/mol
LogP2.64
Rot. Bonds7

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

N-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(3-fluorophenyl)ethanamine;oxalic acid (PubChem CID 17367514) has the molecular formula C20H24FNO6 and a molecular weight of 393.41 g/mol. Its IUPAC name is N-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(3-fluorophenyl)ethanamine;oxalic acid.

Molecular Properties

Compound NameN-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(3-fluorophenyl)ethanamine;oxalic acid
PubChem CID17367514
Molecular FormulaC20H24FNO6
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC NameN-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(3-fluorophenyl)ethanamine;oxalic acid
SMILESCOc1ccc(CNCCc2cccc(F)c2)c(OC)c1C.O=C(O)C(=O)O
InChIInChI=1S/C18H22FNO2.C2H2O4/c1-13-17(21-2)8-7-15(18(13)22-3)12-20-10-9-14-5-4-6-16(19)11-14;3-1(4)2(5)6/h4-8,11,20H,9-10,12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyBCNSXWKLGKTFCP-UHFFFAOYSA-N
XLogP2.64
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-fluorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367731
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3-fluorophenyl)ethanamine
CID 43410931
2-(2,4-dimethoxy-3-methylphenyl)-N-(2-phenylethyl)acetamide
CID 110769821
2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid
CID 17367733
2-(2-fluorophenyl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid
CID 17367744
2-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]ethanamine;oxalic acid
CID 17367721
2-(3,4-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 90486198
N-[(2,4-dimethoxy-3-methylphenyl)methyl]-3,4-dimethylaniline;oxalic acid
CID 172885008
2-(4-chlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 2850110
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111395604
oxalic acid;1-phenyl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 17052977
2-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid
CID 126468857

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(3-fluorophenyl)ethanamine;oxalic acid?
The IUPAC name of N-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(3-fluorophenyl)ethanamine;oxalic acid (CID 17367514) is N-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(3-fluorophenyl)ethanamine;oxalic acid.
What is the SMILES notation for N-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(3-fluorophenyl)ethanamine;oxalic acid?
The canonical SMILES for N-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(3-fluorophenyl)ethanamine;oxalic acid is COc1ccc(CNCCc2cccc(F)c2)c(OC)c1C.O=C(O)C(=O)O.
What is the InChIKey of N-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(3-fluorophenyl)ethanamine;oxalic acid?
The InChIKey is BCNSXWKLGKTFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO2.C2H2O4/c1-13-17(21-2)8-7-15(18(13)22-3)12-20-10-9-14-5-4-6-16(19)11-14;3-1(4)2(5)6/h4-8,11,20H,9-10,12H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(3-fluorophenyl)ethanamine;oxalic acid?
N-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(3-fluorophenyl)ethanamine;oxalic acid has a molecular weight of 393.41 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(3-fluorophenyl)ethanamine;oxalic acid is sourced from PubChem (CID 17367514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).