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

C19H22FNO6 — CID 17367733

IUPAC2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid
SMILESCOc1ccc(CCNCc2ccc(F)cc2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C17H20FNO2.C2H2O4/c1-20-16-8-5-13(11-17(16)21-2)9-10-19-12-14-3-6-15(18)7-4-14;3-1(4)2(5)6/h3-8,11,19H,9-10,12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDTMALXCEPMSVJZ-UHFFFAOYSA-N
MW379.38 g/mol
LogP2.33
Rot. Bonds7

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

2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid (PubChem CID 17367733) has the molecular formula C19H22FNO6 and a molecular weight of 379.38 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid
PubChem CID17367733
Molecular FormulaC19H22FNO6
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid
SMILESCOc1ccc(CCNCc2ccc(F)cc2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C17H20FNO2.C2H2O4/c1-20-16-8-5-13(11-17(16)21-2)9-10-19-12-14-3-6-15(18)7-4-14;3-1(4)2(5)6/h3-8,11,19H,9-10,12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDTMALXCEPMSVJZ-UHFFFAOYSA-N
XLogP2.33
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 52.33
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

4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid
CID 3713118
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17367645
2-(3,4-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 90486198
2-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367589
2-(3,4-dimethoxyphenyl)-N-[(4-ethylphenyl)methyl]ethanamine;hydrochloride
CID 17290561
2-(4-fluorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367731
2-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]ethanamine;oxalic acid
CID 17367721
2-(3,4-dimethoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]ethanamine;oxalic acid
CID 17053061
2-(4-fluorophenyl)-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]ethanamine
CID 4724668
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 108984925
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;oxalic acid
CID 17365906
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715731

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid (CID 17367733) is 2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid is COc1ccc(CCNCc2ccc(F)cc2)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid?
The InChIKey is DTMALXCEPMSVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2.C2H2O4/c1-20-16-8-5-13(11-17(16)21-2)9-10-19-12-14-3-6-15(18)7-4-14;3-1(4)2(5)6/h3-8,11,19H,9-10,12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid?
2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid has a molecular weight of 379.38 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid is sourced from PubChem (CID 17367733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).