3-methoxy-5-(2-methylbutan-2-yloxymethyl)aniline

C13H21NO2 — CID 81149908

IUPAC3-methoxy-5-(2-methylbutan-2-yloxymethyl)aniline
SMILESCCC(C)(C)OCc1cc(N)cc(OC)c1
InChIInChI=1S/C13H21NO2/c1-5-13(2,3)16-9-10-6-11(14)8-12(7-10)15-4/h6-8H,5,9,14H2,1-4H3
InChIKeyCKTNAGWSKBIPQO-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.98
Rot. Bonds5

About 3-methoxy-5-(2-methylbutan-2-yloxymethyl)aniline

3-methoxy-5-(2-methylbutan-2-yloxymethyl)aniline (PubChem CID 81149908) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-methoxy-5-(2-methylbutan-2-yloxymethyl)aniline.

Molecular Properties

Compound Name3-methoxy-5-(2-methylbutan-2-yloxymethyl)aniline
PubChem CID81149908
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-methoxy-5-(2-methylbutan-2-yloxymethyl)aniline
SMILESCCC(C)(C)OCc1cc(N)cc(OC)c1
InChIInChI=1S/C13H21NO2/c1-5-13(2,3)16-9-10-6-11(14)8-12(7-10)15-4/h6-8H,5,9,14H2,1-4H3
InChIKeyCKTNAGWSKBIPQO-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
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

3-methoxy-5-[(2-methylpropan-2-yl)oxymethyl]aniline
CID 81150835
butane;3-methoxy-5-(methoxymethyl)aniline
CID 67748962
3-(fluoromethyl)-5-methoxyaniline
CID 90226418
3-methoxy-5-[2-(2-methoxyethoxy)ethoxymethyl]aniline
CID 104560296
2-[(3-amino-5-methoxyphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 113475510
3-methoxy-5-(2,2,3,3-tetrafluoropropoxymethyl)aniline
CID 81150413
3-methoxy-5-(1-methoxypropan-2-yloxymethyl)aniline
CID 81149767
3-(cyclopentyloxymethyl)-5-methoxyaniline
CID 81150187
2-[(3,5-dimethoxyphenyl)methoxy]-2-methylpropane-1,3-diol
CID 135039830
1-[(3-amino-5-methoxyphenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 81149954
3-amino-5-methoxyphenol;hydrochloride
CID 75480347
3-methoxy-5-[(4-methylsulfanylphenoxy)methyl]aniline
CID 81150277

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(2-methylbutan-2-yloxymethyl)aniline?
The IUPAC name of 3-methoxy-5-(2-methylbutan-2-yloxymethyl)aniline (CID 81149908) is 3-methoxy-5-(2-methylbutan-2-yloxymethyl)aniline.
What is the SMILES notation for 3-methoxy-5-(2-methylbutan-2-yloxymethyl)aniline?
The canonical SMILES for 3-methoxy-5-(2-methylbutan-2-yloxymethyl)aniline is CCC(C)(C)OCc1cc(N)cc(OC)c1.
What is the InChIKey of 3-methoxy-5-(2-methylbutan-2-yloxymethyl)aniline?
The InChIKey is CKTNAGWSKBIPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-13(2,3)16-9-10-6-11(14)8-12(7-10)15-4/h6-8H,5,9,14H2,1-4H3.
What are the key properties of 3-methoxy-5-(2-methylbutan-2-yloxymethyl)aniline?
3-methoxy-5-(2-methylbutan-2-yloxymethyl)aniline has a molecular weight of 223.32 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(2-methylbutan-2-yloxymethyl)aniline is sourced from PubChem (CID 81149908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).