4-methoxy-3-[(2,3,6-trimethylphenoxy)methyl]aniline

C17H21NO2 — CID 43167583

IUPAC4-methoxy-3-[(2,3,6-trimethylphenoxy)methyl]aniline
SMILESCOc1ccc(N)cc1COc1c(C)ccc(C)c1C
InChIInChI=1S/C17H21NO2/c1-11-5-6-12(2)17(13(11)3)20-10-14-9-15(18)7-8-16(14)19-4/h5-9H,10,18H2,1-4H3
InChIKeyCBWUFCGQXQMLFJ-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.78
Rot. Bonds4

About 4-methoxy-3-[(2,3,6-trimethylphenoxy)methyl]aniline

4-methoxy-3-[(2,3,6-trimethylphenoxy)methyl]aniline (PubChem CID 43167583) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-methoxy-3-[(2,3,6-trimethylphenoxy)methyl]aniline.

Molecular Properties

Compound Name4-methoxy-3-[(2,3,6-trimethylphenoxy)methyl]aniline
PubChem CID43167583
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name4-methoxy-3-[(2,3,6-trimethylphenoxy)methyl]aniline
SMILESCOc1ccc(N)cc1COc1c(C)ccc(C)c1C
InChIInChI=1S/C17H21NO2/c1-11-5-6-12(2)17(13(11)3)20-10-14-9-15(18)7-8-16(14)19-4/h5-9H,10,18H2,1-4H3
InChIKeyCBWUFCGQXQMLFJ-UHFFFAOYSA-N
XLogP3.78
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.78
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-[(3,5-dimethylphenoxy)methyl]-4-methoxyaniline
CID 43247193
3-[(4-bromophenoxy)methyl]-4-methoxyaniline
CID 43134652
3-[(2-bromophenoxy)methyl]-4-methoxyaniline
CID 43134680
3-[(2,4-dichlorophenoxy)methyl]-4-methoxyaniline
CID 43247195
3-[(5-fluoro-2-methylphenyl)methoxy]-4-methoxyaniline
CID 105369714
3-(2-amino-2-methylpropyl)-4-methoxyaniline
CID 84665627
4-methoxy-3-(prop-2-enoxymethyl)aniline
CID 53363952
4-chloro-2-[(2,3,6-trimethylphenoxy)methyl]aniline
CID 79582428
3-[(2-bromo-4-fluorophenoxy)methyl]-4-methoxyaniline
CID 43247179
3-methoxy-4-[(2-methoxyphenyl)methoxy]aniline
CID 22112878
4-methoxy-3-(2,2,2-trifluoroethoxymethyl)aniline
CID 43134642
4-chloro-3-[(2,6-dimethylphenoxy)methyl]aniline
CID 43350124

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(2,3,6-trimethylphenoxy)methyl]aniline?
The IUPAC name of 4-methoxy-3-[(2,3,6-trimethylphenoxy)methyl]aniline (CID 43167583) is 4-methoxy-3-[(2,3,6-trimethylphenoxy)methyl]aniline.
What is the SMILES notation for 4-methoxy-3-[(2,3,6-trimethylphenoxy)methyl]aniline?
The canonical SMILES for 4-methoxy-3-[(2,3,6-trimethylphenoxy)methyl]aniline is COc1ccc(N)cc1COc1c(C)ccc(C)c1C.
What is the InChIKey of 4-methoxy-3-[(2,3,6-trimethylphenoxy)methyl]aniline?
The InChIKey is CBWUFCGQXQMLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-11-5-6-12(2)17(13(11)3)20-10-14-9-15(18)7-8-16(14)19-4/h5-9H,10,18H2,1-4H3.
What are the key properties of 4-methoxy-3-[(2,3,6-trimethylphenoxy)methyl]aniline?
4-methoxy-3-[(2,3,6-trimethylphenoxy)methyl]aniline has a molecular weight of 271.36 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(2,3,6-trimethylphenoxy)methyl]aniline is sourced from PubChem (CID 43167583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).