5-methoxy-2-[4-(3-methylphenoxy)butoxy]aniline

C18H23NO3 — CID 82097281

IUPAC5-methoxy-2-[4-(3-methylphenoxy)butoxy]aniline
SMILESCOc1ccc(OCCCCOc2cccc(C)c2)c(N)c1
InChIInChI=1S/C18H23NO3/c1-14-6-5-7-16(12-14)21-10-3-4-11-22-18-9-8-15(20-2)13-17(18)19/h5-9,12-13H,3-4,10-11,19H2,1-2H3
InChIKeyCKDIPGRWOBYFIJ-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.82
Rot. Bonds8

About 5-methoxy-2-[4-(3-methylphenoxy)butoxy]aniline

5-methoxy-2-[4-(3-methylphenoxy)butoxy]aniline (PubChem CID 82097281) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 5-methoxy-2-[4-(3-methylphenoxy)butoxy]aniline.

Molecular Properties

Compound Name5-methoxy-2-[4-(3-methylphenoxy)butoxy]aniline
PubChem CID82097281
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name5-methoxy-2-[4-(3-methylphenoxy)butoxy]aniline
SMILESCOc1ccc(OCCCCOc2cccc(C)c2)c(N)c1
InChIInChI=1S/C18H23NO3/c1-14-6-5-7-16(12-14)21-10-3-4-11-22-18-9-8-15(20-2)13-17(18)19/h5-9,12-13H,3-4,10-11,19H2,1-2H3
InChIKeyCKDIPGRWOBYFIJ-UHFFFAOYSA-N
XLogP3.82
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-[3-(3-methylphenoxy)propoxy]aniline
CID 82097157
1-methoxy-4-[4-(3-methylphenoxy)butoxy]benzene
CID 2251707
5-methoxy-2-[2-(2-methoxy-4-methylphenoxy)ethoxy]aniline
CID 39427298
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
5-methoxy-2-nonoxyaniline
CID 43128995
1-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzene
CID 14047829
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
1-[4-(3-methoxyphenoxy)butoxy]-3,5-dimethylbenzene
CID 2251913
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
5-methyl-2-(3-phenoxypropoxy)aniline
CID 62056343
2,5-diamino-4-[2-(3-methylphenoxy)ethoxy]phenol
CID 91322801
2-[2-(3-fluorophenoxy)ethoxy]-5-methylaniline
CID 39361246

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[4-(3-methylphenoxy)butoxy]aniline?
The IUPAC name of 5-methoxy-2-[4-(3-methylphenoxy)butoxy]aniline (CID 82097281) is 5-methoxy-2-[4-(3-methylphenoxy)butoxy]aniline.
What is the SMILES notation for 5-methoxy-2-[4-(3-methylphenoxy)butoxy]aniline?
The canonical SMILES for 5-methoxy-2-[4-(3-methylphenoxy)butoxy]aniline is COc1ccc(OCCCCOc2cccc(C)c2)c(N)c1.
What is the InChIKey of 5-methoxy-2-[4-(3-methylphenoxy)butoxy]aniline?
The InChIKey is CKDIPGRWOBYFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-14-6-5-7-16(12-14)21-10-3-4-11-22-18-9-8-15(20-2)13-17(18)19/h5-9,12-13H,3-4,10-11,19H2,1-2H3.
What are the key properties of 5-methoxy-2-[4-(3-methylphenoxy)butoxy]aniline?
5-methoxy-2-[4-(3-methylphenoxy)butoxy]aniline has a molecular weight of 301.39 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[4-(3-methylphenoxy)butoxy]aniline is sourced from PubChem (CID 82097281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).