5-[[N-[(3-amino-4-methoxyphenyl)methyl]-4-fluoroanilino]methyl]-2-methoxyaniline

C22H24FN3O2 — CID 59540456

IUPAC5-[[N-[(3-amino-4-methoxyphenyl)methyl]-4-fluoroanilino]methyl]-2-methoxyaniline
SMILESCOc1ccc(CN(Cc2ccc(OC)c(N)c2)c2ccc(F)cc2)cc1N
InChIInChI=1S/C22H24FN3O2/c1-27-21-9-3-15(11-19(21)24)13-26(18-7-5-17(23)6-8-18)14-16-4-10-22(28-2)20(25)12-16/h3-12H,13-14,24-25H2,1-2H3
InChIKeyXDDBKCUDEIDXHR-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.21
Rot. Bonds7

About 5-[[N-[(3-amino-4-methoxyphenyl)methyl]-4-fluoroanilino]methyl]-2-methoxyaniline

5-[[N-[(3-amino-4-methoxyphenyl)methyl]-4-fluoroanilino]methyl]-2-methoxyaniline (PubChem CID 59540456) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is 5-[[N-[(3-amino-4-methoxyphenyl)methyl]-4-fluoroanilino]methyl]-2-methoxyaniline.

Molecular Properties

Compound Name5-[[N-[(3-amino-4-methoxyphenyl)methyl]-4-fluoroanilino]methyl]-2-methoxyaniline
PubChem CID59540456
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name5-[[N-[(3-amino-4-methoxyphenyl)methyl]-4-fluoroanilino]methyl]-2-methoxyaniline
SMILESCOc1ccc(CN(Cc2ccc(OC)c(N)c2)c2ccc(F)cc2)cc1N
InChIInChI=1S/C22H24FN3O2/c1-27-21-9-3-15(11-19(21)24)13-26(18-7-5-17(23)6-8-18)14-16-4-10-22(28-2)20(25)12-16/h3-12H,13-14,24-25H2,1-2H3
InChIKeyXDDBKCUDEIDXHR-UHFFFAOYSA-N
XLogP4.21
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(diethylaminomethyl)-2-methoxyaniline
CID 29272603
3-[N-[(3-amino-4-methoxyphenyl)methyl]anilino]propanenitrile
CID 29042087
5-(fluoromethyl)-2-methoxyaniline
CID 84650155
4-[(N-ethyl-4-fluoroanilino)methyl]-2-fluoroaniline
CID 63189385
5-[(4-fluorophenyl)sulfonylmethyl]-2-methoxyaniline
CID 43444217
4-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 63234119
1-[(3-amino-4-methoxyphenyl)methyl-methylamino]propan-2-ol
CID 62333055
2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]aniline
CID 61425653
5-[[(3-bromophenyl)methyl-methylamino]methyl]-2-methoxyaniline
CID 61415802
2-fluoro-1-N-(4-fluorophenyl)-5-methoxy-1-N-methylbenzene-1,4-diamine
CID 107259108
2-[(3-amino-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol
CID 54995973
4-methoxy-1-N,1-N-dimethylbenzene-1,3-diamine
CID 30029908

Frequently Asked Questions

What is the IUPAC name of 5-[[N-[(3-amino-4-methoxyphenyl)methyl]-4-fluoroanilino]methyl]-2-methoxyaniline?
The IUPAC name of 5-[[N-[(3-amino-4-methoxyphenyl)methyl]-4-fluoroanilino]methyl]-2-methoxyaniline (CID 59540456) is 5-[[N-[(3-amino-4-methoxyphenyl)methyl]-4-fluoroanilino]methyl]-2-methoxyaniline.
What is the SMILES notation for 5-[[N-[(3-amino-4-methoxyphenyl)methyl]-4-fluoroanilino]methyl]-2-methoxyaniline?
The canonical SMILES for 5-[[N-[(3-amino-4-methoxyphenyl)methyl]-4-fluoroanilino]methyl]-2-methoxyaniline is COc1ccc(CN(Cc2ccc(OC)c(N)c2)c2ccc(F)cc2)cc1N.
What is the InChIKey of 5-[[N-[(3-amino-4-methoxyphenyl)methyl]-4-fluoroanilino]methyl]-2-methoxyaniline?
The InChIKey is XDDBKCUDEIDXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-27-21-9-3-15(11-19(21)24)13-26(18-7-5-17(23)6-8-18)14-16-4-10-22(28-2)20(25)12-16/h3-12H,13-14,24-25H2,1-2H3.
What are the key properties of 5-[[N-[(3-amino-4-methoxyphenyl)methyl]-4-fluoroanilino]methyl]-2-methoxyaniline?
5-[[N-[(3-amino-4-methoxyphenyl)methyl]-4-fluoroanilino]methyl]-2-methoxyaniline has a molecular weight of 381.45 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[N-[(3-amino-4-methoxyphenyl)methyl]-4-fluoroanilino]methyl]-2-methoxyaniline is sourced from PubChem (CID 59540456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).