2-methyl-5-[3-(2,3,6-trimethylphenoxy)propoxy]aniline

C19H25NO2 — CID 82097182

IUPAC2-methyl-5-[3-(2,3,6-trimethylphenoxy)propoxy]aniline
SMILESCc1ccc(OCCCOc2c(C)ccc(C)c2C)cc1N
InChIInChI=1S/C19H25NO2/c1-13-6-7-15(3)19(16(13)4)22-11-5-10-21-17-9-8-14(2)18(20)12-17/h6-9,12H,5,10-11,20H2,1-4H3
InChIKeyPKZFSRQPZRGXDG-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.35
Rot. Bonds6

About 2-methyl-5-[3-(2,3,6-trimethylphenoxy)propoxy]aniline

2-methyl-5-[3-(2,3,6-trimethylphenoxy)propoxy]aniline (PubChem CID 82097182) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 2-methyl-5-[3-(2,3,6-trimethylphenoxy)propoxy]aniline.

Molecular Properties

Compound Name2-methyl-5-[3-(2,3,6-trimethylphenoxy)propoxy]aniline
PubChem CID82097182
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name2-methyl-5-[3-(2,3,6-trimethylphenoxy)propoxy]aniline
SMILESCc1ccc(OCCCOc2c(C)ccc(C)c2C)cc1N
InChIInChI=1S/C19H25NO2/c1-13-6-7-15(3)19(16(13)4)22-11-5-10-21-17-9-8-14(2)18(20)12-17/h6-9,12H,5,10-11,20H2,1-4H3
InChIKeyPKZFSRQPZRGXDG-UHFFFAOYSA-N
XLogP4.35
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.35
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-chloro-5-[2-(2,3,6-trimethylphenoxy)ethoxy]aniline
CID 39439031
5-[3-(4-methoxyphenoxy)propoxy]-2-methylaniline
CID 82097177
5-[3-(3,5-dimethylphenoxy)propoxy]-2-methylaniline
CID 82097173
2-methyl-5-[4-(4-methylphenoxy)butoxy]aniline
CID 82097286
5-[3-(4-ethylphenoxy)propoxy]-2-methylaniline
CID 82097172
5-[3-(2,5-dimethylphenoxy)propoxy]-2-methylaniline
CID 82097167
5-[2-(2,6-dimethoxyphenoxy)ethoxy]-2-methylaniline
CID 39427302
5-(3-ethylsulfonylpropoxy)-2-methylaniline
CID 114252472
2-methyl-5-[3-[4-(2-methylbutan-2-yl)phenoxy]propoxy]aniline
CID 82097183
5-[2-(4-ethylphenoxy)ethoxy]-2-methylaniline
CID 39371068
5-[4-(2-methoxyphenoxy)butoxy]-2-methylaniline
CID 82097295
2-(3-bromopropoxy)-1,3,4-trimethylbenzene
CID 43345569

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-(2,3,6-trimethylphenoxy)propoxy]aniline?
The IUPAC name of 2-methyl-5-[3-(2,3,6-trimethylphenoxy)propoxy]aniline (CID 82097182) is 2-methyl-5-[3-(2,3,6-trimethylphenoxy)propoxy]aniline.
What is the SMILES notation for 2-methyl-5-[3-(2,3,6-trimethylphenoxy)propoxy]aniline?
The canonical SMILES for 2-methyl-5-[3-(2,3,6-trimethylphenoxy)propoxy]aniline is Cc1ccc(OCCCOc2c(C)ccc(C)c2C)cc1N.
What is the InChIKey of 2-methyl-5-[3-(2,3,6-trimethylphenoxy)propoxy]aniline?
The InChIKey is PKZFSRQPZRGXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-13-6-7-15(3)19(16(13)4)22-11-5-10-21-17-9-8-14(2)18(20)12-17/h6-9,12H,5,10-11,20H2,1-4H3.
What are the key properties of 2-methyl-5-[3-(2,3,6-trimethylphenoxy)propoxy]aniline?
2-methyl-5-[3-(2,3,6-trimethylphenoxy)propoxy]aniline has a molecular weight of 299.41 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-(2,3,6-trimethylphenoxy)propoxy]aniline is sourced from PubChem (CID 82097182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).