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

C20H24FNO6 — CID 2852287

IUPACN-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(2-fluorophenyl)ethanamine;oxalic acid
SMILESCOc1ccc(CNCCc2ccccc2F)c(OC)c1C.O=C(O)C(=O)O
InChIInChI=1S/C18H22FNO2.C2H2O4/c1-13-17(21-2)9-8-15(18(13)22-3)12-20-11-10-14-6-4-5-7-16(14)19;3-1(4)2(5)6/h4-9,20H,10-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyIZTUMKKCSGYGRS-UHFFFAOYSA-N
MW393.41 g/mol
LogP2.64
Rot. Bonds7

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

N-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(2-fluorophenyl)ethanamine;oxalic acid (PubChem CID 2852287) 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-(2-fluorophenyl)ethanamine;oxalic acid.

Molecular Properties

Compound NameN-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(2-fluorophenyl)ethanamine;oxalic acid
PubChem CID2852287
Molecular FormulaC20H24FNO6
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC NameN-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(2-fluorophenyl)ethanamine;oxalic acid
SMILESCOc1ccc(CNCCc2ccccc2F)c(OC)c1C.O=C(O)C(=O)O
InChIInChI=1S/C18H22FNO2.C2H2O4/c1-13-17(21-2)9-8-15(18(13)22-3)12-20-11-10-14-6-4-5-7-16(14)19;3-1(4)2(5)6/h4-9,20H,10-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyIZTUMKKCSGYGRS-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

Bis(2,4-dimethoxybenzyl)amine
CID 88696
2-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid
CID 44356279
2-[[(4-hydroxyphenyl)methylamino]methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid
CID 44356533
(2R)-2-[[[4-(4-fluorobutoxy)phenyl]methylamino]methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid
CID 76325151
N-benzyl-2-(2,4-dimethylphenoxy)ethanamine oxalate
CID 2923269
[2-(4-Fluoro-phenyl)-ethyl]-(2-methoxy-benzyl)-amine
CID 17367751
N-benzyl-2-(4-methoxyphenyl)ethanamine;oxalic acid
CID 17367795
(4-Methoxy-benzyl)-(3-methyl-benzyl)-amine
CID 17367818
(2,4-Dimethoxy-benzyl)-(4-methyl-benzyl)-amine
CID 23724255
(2-Fluoro-benzyl)-[2-(4-methoxy-phenyl)-ethyl]-amine
CID 24761094
N-Benzyl-N-(2,4-dimethoxy-benzyl)-N',N'-dimethyl-ethane-1,2-diamine
CID 646444
N-benzyl-1-(2,4-dimethoxybenzyl)-N-(2-phenylethyl)-4-piperidinamine oxalate
CID 2911518

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(2-fluorophenyl)ethanamine;oxalic acid?
The IUPAC name of N-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(2-fluorophenyl)ethanamine;oxalic acid (CID 2852287) is N-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(2-fluorophenyl)ethanamine;oxalic acid.
What is the SMILES notation for N-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(2-fluorophenyl)ethanamine;oxalic acid?
The canonical SMILES for N-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(2-fluorophenyl)ethanamine;oxalic acid is COc1ccc(CNCCc2ccccc2F)c(OC)c1C.O=C(O)C(=O)O.
What is the InChIKey of N-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(2-fluorophenyl)ethanamine;oxalic acid?
The InChIKey is IZTUMKKCSGYGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO2.C2H2O4/c1-13-17(21-2)9-8-15(18(13)22-3)12-20-11-10-14-6-4-5-7-16(14)19;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 N-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(2-fluorophenyl)ethanamine;oxalic acid?
N-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(2-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-(2-fluorophenyl)ethanamine;oxalic acid is sourced from PubChem (CID 2852287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).