3-(3-methoxy-3-methylbutoxy)-5-methylaniline

C13H21NO2 — CID 106664947

IUPAC3-(3-methoxy-3-methylbutoxy)-5-methylaniline
SMILESCOC(C)(C)CCOc1cc(C)cc(N)c1
InChIInChI=1S/C13H21NO2/c1-10-7-11(14)9-12(8-10)16-6-5-13(2,3)15-4/h7-9H,5-6,14H2,1-4H3
InChIKeyIEEZDQOTDAFWCK-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.77
Rot. Bonds5

About 3-(3-methoxy-3-methylbutoxy)-5-methylaniline

3-(3-methoxy-3-methylbutoxy)-5-methylaniline (PubChem CID 106664947) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-(3-methoxy-3-methylbutoxy)-5-methylaniline.

Molecular Properties

Compound Name3-(3-methoxy-3-methylbutoxy)-5-methylaniline
PubChem CID106664947
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-(3-methoxy-3-methylbutoxy)-5-methylaniline
SMILESCOC(C)(C)CCOc1cc(C)cc(N)c1
InChIInChI=1S/C13H21NO2/c1-10-7-11(14)9-12(8-10)16-6-5-13(2,3)15-4/h7-9H,5-6,14H2,1-4H3
InChIKeyIEEZDQOTDAFWCK-UHFFFAOYSA-N
XLogP2.77
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxy-3-methylbutoxy)-3,5-dimethylaniline
CID 103032538
3-butoxy-5-methylaniline
CID 112648427
3-(methoxymethoxy)-5-methylaniline
CID 143853876
3-ethoxy-5-methylaniline
CID 67863452
2-ethoxy-4-(3-methoxy-3-methylbutoxy)aniline
CID 106664929
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
[3-bromo-5-(3-methoxy-3-methylbutoxy)phenyl]methanamine
CID 106664811
3-N-(2-methoxy-2-methylpropyl)-5-methylbenzene-1,3-diamine
CID 104758816
1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene
CID 103033816
4-(3,5-dimethylphenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062743
(3-methoxy-3-methylbutyl) 3-amino-5-methoxybenzoate
CID 103036403
2-(3,5-dimethylphenyl)-5-methoxy-5-methylhexan-2-ol
CID 103035237

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-3-methylbutoxy)-5-methylaniline?
The IUPAC name of 3-(3-methoxy-3-methylbutoxy)-5-methylaniline (CID 106664947) is 3-(3-methoxy-3-methylbutoxy)-5-methylaniline.
What is the SMILES notation for 3-(3-methoxy-3-methylbutoxy)-5-methylaniline?
The canonical SMILES for 3-(3-methoxy-3-methylbutoxy)-5-methylaniline is COC(C)(C)CCOc1cc(C)cc(N)c1.
What is the InChIKey of 3-(3-methoxy-3-methylbutoxy)-5-methylaniline?
The InChIKey is IEEZDQOTDAFWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-10-7-11(14)9-12(8-10)16-6-5-13(2,3)15-4/h7-9H,5-6,14H2,1-4H3.
What are the key properties of 3-(3-methoxy-3-methylbutoxy)-5-methylaniline?
3-(3-methoxy-3-methylbutoxy)-5-methylaniline has a molecular weight of 223.32 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-3-methylbutoxy)-5-methylaniline is sourced from PubChem (CID 106664947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).