3-(2-tert-butyl-5-methylphenoxy)aniline

C17H21NO — CID 80752414

IUPAC3-(2-tert-butyl-5-methylphenoxy)aniline
SMILESCc1ccc(C(C)(C)C)c(Oc2cccc(N)c2)c1
InChIInChI=1S/C17H21NO/c1-12-8-9-15(17(2,3)4)16(10-12)19-14-7-5-6-13(18)11-14/h5-11H,18H2,1-4H3
InChIKeyWPUWBUYLWBSZER-UHFFFAOYSA-N
MW255.36 g/mol
LogP4.67
Rot. Bonds2

About 3-(2-tert-butyl-5-methylphenoxy)aniline

3-(2-tert-butyl-5-methylphenoxy)aniline (PubChem CID 80752414) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-(2-tert-butyl-5-methylphenoxy)aniline.

Molecular Properties

Compound Name3-(2-tert-butyl-5-methylphenoxy)aniline
PubChem CID80752414
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name3-(2-tert-butyl-5-methylphenoxy)aniline
SMILESCc1ccc(C(C)(C)C)c(Oc2cccc(N)c2)c1
InChIInChI=1S/C17H21NO/c1-12-8-9-15(17(2,3)4)16(10-12)19-14-7-5-6-13(18)11-14/h5-11H,18H2,1-4H3
InChIKeyWPUWBUYLWBSZER-UHFFFAOYSA-N
XLogP4.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-tert-butyl-5-methylphenoxy)-3-chloroaniline
CID 29012989
3-[(2-tert-butyl-5-methylphenoxy)methyl]aniline
CID 29012995
2-(3-tert-butylphenoxy)-4-methylaniline
CID 26189582
2-(2-tert-butyl-5-methylphenoxy)-6-fluoroaniline
CID 60789578
3-[2-[2-[2-(3-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 22483776
3-[2-(3-aminophenoxy)phenoxy]aniline
CID 22184040
4-methyl-2-(3-methylphenoxy)aniline
CID 26189584
3-(4-methyl-2-nitrophenoxy)aniline
CID 54908905
4-(2-tert-butyl-5-methylphenoxy)-2-methylbenzonitrile
CID 81273121
[5-(2-tert-butyl-5-methylphenoxy)-2-pyridinyl]methanamine
CID 115487166
[4-(2-tert-butyl-5-methylphenoxy)-3-pyridinyl]methanamine
CID 81255272
3-methylaniline;1-methyl-3-phenoxybenzene
CID 144834027

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-5-methylphenoxy)aniline?
The IUPAC name of 3-(2-tert-butyl-5-methylphenoxy)aniline (CID 80752414) is 3-(2-tert-butyl-5-methylphenoxy)aniline.
What is the SMILES notation for 3-(2-tert-butyl-5-methylphenoxy)aniline?
The canonical SMILES for 3-(2-tert-butyl-5-methylphenoxy)aniline is Cc1ccc(C(C)(C)C)c(Oc2cccc(N)c2)c1.
What is the InChIKey of 3-(2-tert-butyl-5-methylphenoxy)aniline?
The InChIKey is WPUWBUYLWBSZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-12-8-9-15(17(2,3)4)16(10-12)19-14-7-5-6-13(18)11-14/h5-11H,18H2,1-4H3.
What are the key properties of 3-(2-tert-butyl-5-methylphenoxy)aniline?
3-(2-tert-butyl-5-methylphenoxy)aniline has a molecular weight of 255.36 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-5-methylphenoxy)aniline is sourced from PubChem (CID 80752414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).