4-methoxy-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid

C26H29F3N2O4 — CID 44534734

IUPAC4-methoxy-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid
SMILESCOCCNCc1ccc(-c2cccc(CNc3ccc(OC)cc3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N2O2.C2HF3O2/c1-27-15-14-25-17-19-6-8-21(9-7-19)22-5-3-4-20(16-22)18-26-23-10-12-24(28-2)13-11-23;3-2(4,5)1(6)7/h3-13,16,25-26H,14-15,17-18H2,1-2H3;(H,6,7)
InChIKeyAPJMLBOWOITQKO-UHFFFAOYSA-N
MW490.52 g/mol
LogP5.34
Rot. Bonds10

About 4-methoxy-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid

4-methoxy-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid (PubChem CID 44534734) has the molecular formula C26H29F3N2O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is 4-methoxy-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methoxy-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid
PubChem CID44534734
Molecular FormulaC26H29F3N2O4
Molecular Weight490.52 g/mol
Exact Mass490.21
IUPAC Name4-methoxy-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid
SMILESCOCCNCc1ccc(-c2cccc(CNc3ccc(OC)cc3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N2O2.C2HF3O2/c1-27-15-14-25-17-19-6-8-21(9-7-19)22-5-3-4-20(16-22)18-26-23-10-12-24(28-2)13-11-23;3-2(4,5)1(6)7/h3-13,16,25-26H,14-15,17-18H2,1-2H3;(H,6,7)
InChIKeyAPJMLBOWOITQKO-UHFFFAOYSA-N
XLogP5.34
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methoxy-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid (CID 44534734) is 4-methoxy-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methoxy-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methoxy-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid is COCCNCc1ccc(-c2cccc(CNc3ccc(OC)cc3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methoxy-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid?
The InChIKey is APJMLBOWOITQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2.C2HF3O2/c1-27-15-14-25-17-19-6-8-21(9-7-19)22-5-3-4-20(16-22)18-26-23-10-12-24(28-2)13-11-23;3-2(4,5)1(6)7/h3-13,16,25-26H,14-15,17-18H2,1-2H3;(H,6,7).
What are the key properties of 4-methoxy-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid?
4-methoxy-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid has a molecular weight of 490.52 g/mol, XLogP of 5.34, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]aniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).