3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline

C23H24F2N2O2 — CID 18347046

IUPAC3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline
SMILESCOc1ccc(C(NC(C)c2ccc(F)c(F)c2)c2cc(N)ccc2OC)cc1
InChIInChI=1S/C23H24F2N2O2/c1-14(16-6-10-20(24)21(25)12-16)27-23(15-4-8-18(28-2)9-5-15)19-13-17(26)7-11-22(19)29-3/h4-14,23,27H,26H2,1-3H3
InChIKeyUFTUFBJTTSKKRM-UHFFFAOYSA-N
MW398.45 g/mol
LogP5.00
Rot. Bonds7

About 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline

3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline (PubChem CID 18347046) has the molecular formula C23H24F2N2O2 and a molecular weight of 398.45 g/mol. Its IUPAC name is 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline.

Molecular Properties

Compound Name3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline
PubChem CID18347046
Molecular FormulaC23H24F2N2O2
Molecular Weight398.45 g/mol
Exact Mass398.18
IUPAC Name3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline
SMILESCOc1ccc(C(NC(C)c2ccc(F)c(F)c2)c2cc(N)ccc2OC)cc1
InChIInChI=1S/C23H24F2N2O2/c1-14(16-6-10-20(24)21(25)12-16)27-23(15-4-8-18(28-2)9-5-15)19-13-17(26)7-11-22(19)29-3/h4-14,23,27H,26H2,1-3H3
InChIKeyUFTUFBJTTSKKRM-UHFFFAOYSA-N
XLogP5.00
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.45
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline?
The IUPAC name of 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline (CID 18347046) is 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline.
What is the SMILES notation for 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline?
The canonical SMILES for 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline is COc1ccc(C(NC(C)c2ccc(F)c(F)c2)c2cc(N)ccc2OC)cc1.
What is the InChIKey of 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline?
The InChIKey is UFTUFBJTTSKKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O2/c1-14(16-6-10-20(24)21(25)12-16)27-23(15-4-8-18(28-2)9-5-15)19-13-17(26)7-11-22(19)29-3/h4-14,23,27H,26H2,1-3H3.
What are the key properties of 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline?
3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline has a molecular weight of 398.45 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]-4-methoxyaniline is sourced from PubChem (CID 18347046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).