5-[3-(3,5-dimethylphenoxy)propoxy]-2-methylaniline

C18H23NO2 — CID 82097173

IUPAC5-[3-(3,5-dimethylphenoxy)propoxy]-2-methylaniline
SMILESCc1cc(C)cc(OCCCOc2ccc(C)c(N)c2)c1
InChIInChI=1S/C18H23NO2/c1-13-9-14(2)11-17(10-13)21-8-4-7-20-16-6-5-15(3)18(19)12-16/h5-6,9-12H,4,7-8,19H2,1-3H3
InChIKeyRHTWGLDBGSGRLF-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.04
Rot. Bonds6

About 5-[3-(3,5-dimethylphenoxy)propoxy]-2-methylaniline

5-[3-(3,5-dimethylphenoxy)propoxy]-2-methylaniline (PubChem CID 82097173) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 5-[3-(3,5-dimethylphenoxy)propoxy]-2-methylaniline.

Molecular Properties

Compound Name5-[3-(3,5-dimethylphenoxy)propoxy]-2-methylaniline
PubChem CID82097173
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name5-[3-(3,5-dimethylphenoxy)propoxy]-2-methylaniline
SMILESCc1cc(C)cc(OCCCOc2ccc(C)c(N)c2)c1
InChIInChI=1S/C18H23NO2/c1-13-9-14(2)11-17(10-13)21-8-4-7-20-16-6-5-15(3)18(19)12-16/h5-6,9-12H,4,7-8,19H2,1-3H3
InChIKeyRHTWGLDBGSGRLF-UHFFFAOYSA-N
XLogP4.04
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-methyl-5-[4-(4-methylphenoxy)butoxy]aniline
CID 82097286
5-[3-(4-methoxyphenoxy)propoxy]-2-methylaniline
CID 82097177
5-[3-(2,5-dimethylphenoxy)propoxy]-2-methylaniline
CID 82097167
2-methyl-5-[3-(2,3,6-trimethylphenoxy)propoxy]aniline
CID 82097182
5-[3-(4-ethylphenoxy)propoxy]-2-methylaniline
CID 82097172
5-(3-ethylsulfonylpropoxy)-2-methylaniline
CID 114252472
2-methyl-5-[3-[4-(2-methylbutan-2-yl)phenoxy]propoxy]aniline
CID 82097183
5-[(4-aminophenoxy)methoxy]-2-methylaniline
CID 146356078
5-[2-(4-ethylphenoxy)ethoxy]-2-methylaniline
CID 39371068
1-butoxy-3,5-dimethylbenzene;methanamine
CID 142103581
5-[4-(2-methoxyphenoxy)butoxy]-2-methylaniline
CID 82097295
3-butoxy-5-methylaniline
CID 112648427

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,5-dimethylphenoxy)propoxy]-2-methylaniline?
The IUPAC name of 5-[3-(3,5-dimethylphenoxy)propoxy]-2-methylaniline (CID 82097173) is 5-[3-(3,5-dimethylphenoxy)propoxy]-2-methylaniline.
What is the SMILES notation for 5-[3-(3,5-dimethylphenoxy)propoxy]-2-methylaniline?
The canonical SMILES for 5-[3-(3,5-dimethylphenoxy)propoxy]-2-methylaniline is Cc1cc(C)cc(OCCCOc2ccc(C)c(N)c2)c1.
What is the InChIKey of 5-[3-(3,5-dimethylphenoxy)propoxy]-2-methylaniline?
The InChIKey is RHTWGLDBGSGRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-13-9-14(2)11-17(10-13)21-8-4-7-20-16-6-5-15(3)18(19)12-16/h5-6,9-12H,4,7-8,19H2,1-3H3.
What are the key properties of 5-[3-(3,5-dimethylphenoxy)propoxy]-2-methylaniline?
5-[3-(3,5-dimethylphenoxy)propoxy]-2-methylaniline has a molecular weight of 285.39 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,5-dimethylphenoxy)propoxy]-2-methylaniline is sourced from PubChem (CID 82097173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).