3,5-ditert-butyl-2-methyl-N-(2-phenoxyphenyl)aniline

C27H33NO — CID 58219162

IUPAC3,5-ditert-butyl-2-methyl-N-(2-phenoxyphenyl)aniline
SMILESCc1c(Nc2ccccc2Oc2ccccc2)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C27H33NO/c1-19-22(27(5,6)7)17-20(26(2,3)4)18-24(19)28-23-15-11-12-16-25(23)29-21-13-9-8-10-14-21/h8-18,28H,1-7H3
InChIKeyVVYJHSJUXXFWIE-UHFFFAOYSA-N
MW387.57 g/mol
LogP8.13
Rot. Bonds4

About 3,5-ditert-butyl-2-methyl-N-(2-phenoxyphenyl)aniline

3,5-ditert-butyl-2-methyl-N-(2-phenoxyphenyl)aniline (PubChem CID 58219162) has the molecular formula C27H33NO and a molecular weight of 387.57 g/mol. Its IUPAC name is 3,5-ditert-butyl-2-methyl-N-(2-phenoxyphenyl)aniline.

Molecular Properties

Compound Name3,5-ditert-butyl-2-methyl-N-(2-phenoxyphenyl)aniline
PubChem CID58219162
Molecular FormulaC27H33NO
Molecular Weight387.57 g/mol
Exact Mass387.26
IUPAC Name3,5-ditert-butyl-2-methyl-N-(2-phenoxyphenyl)aniline
SMILESCc1c(Nc2ccccc2Oc2ccccc2)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C27H33NO/c1-19-22(27(5,6)7)17-20(26(2,3)4)18-24(19)28-23-15-11-12-16-25(23)29-21-13-9-8-10-14-21/h8-18,28H,1-7H3
InChIKeyVVYJHSJUXXFWIE-UHFFFAOYSA-N
XLogP8.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.57
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-2-phenoxyaniline
CID 22961955
6-methyl-4-N-(2-phenoxyphenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 112926974
4-tert-butyl-N-(2-phenoxyphenyl)benzamide
CID 903986
4-tert-butyl-1-oxido-3-phenoxypyridin-1-ium
CID 14044066
1-phenoxy-2-[2-(2-phenoxyphenyl)propan-2-yl]benzene
CID 19890139
1-tert-butyl-4-methoxy-2-phenoxybenzene
CID 143202933
6-N-butyl-2-methyl-4-N-(2-phenoxyphenyl)pyrimidine-4,6-diamine
CID 112868003
6-bromo-N-(2-phenoxyphenyl)pyridin-2-amine
CID 63963847
N-but-2-ynyl-2-phenoxyaniline
CID 62309532
2-methyl-6-N-(3-methylbutyl)-4-N-(2-phenoxyphenyl)pyrimidine-4,6-diamine
CID 112876216
N-(2-phenoxyphenyl)-2-(trifluoromethyl)pyridin-4-amine
CID 3838394
2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]sulfanylanilino]phenol
CID 102359329

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-2-methyl-N-(2-phenoxyphenyl)aniline?
The IUPAC name of 3,5-ditert-butyl-2-methyl-N-(2-phenoxyphenyl)aniline (CID 58219162) is 3,5-ditert-butyl-2-methyl-N-(2-phenoxyphenyl)aniline.
What is the SMILES notation for 3,5-ditert-butyl-2-methyl-N-(2-phenoxyphenyl)aniline?
The canonical SMILES for 3,5-ditert-butyl-2-methyl-N-(2-phenoxyphenyl)aniline is Cc1c(Nc2ccccc2Oc2ccccc2)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-2-methyl-N-(2-phenoxyphenyl)aniline?
The InChIKey is VVYJHSJUXXFWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO/c1-19-22(27(5,6)7)17-20(26(2,3)4)18-24(19)28-23-15-11-12-16-25(23)29-21-13-9-8-10-14-21/h8-18,28H,1-7H3.
What are the key properties of 3,5-ditert-butyl-2-methyl-N-(2-phenoxyphenyl)aniline?
3,5-ditert-butyl-2-methyl-N-(2-phenoxyphenyl)aniline has a molecular weight of 387.57 g/mol, XLogP of 8.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-2-methyl-N-(2-phenoxyphenyl)aniline is sourced from PubChem (CID 58219162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).