4-[(4-bromo-2,6-dimethylanilino)methyl]-2,6-dimethylphenol

C17H20BrNO — CID 63449025

IUPAC4-[(4-bromo-2,6-dimethylanilino)methyl]-2,6-dimethylphenol
SMILESCc1cc(CNc2c(C)cc(Br)cc2C)cc(C)c1O
InChIInChI=1S/C17H20BrNO/c1-10-7-15(18)8-11(2)16(10)19-9-14-5-12(3)17(20)13(4)6-14/h5-8,19-20H,9H2,1-4H3
InChIKeyABEOSBDAQJIIIY-UHFFFAOYSA-N
MW334.26 g/mol
LogP5.00
Rot. Bonds3

About 4-[(4-bromo-2,6-dimethylanilino)methyl]-2,6-dimethylphenol

4-[(4-bromo-2,6-dimethylanilino)methyl]-2,6-dimethylphenol (PubChem CID 63449025) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 4-[(4-bromo-2,6-dimethylanilino)methyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[(4-bromo-2,6-dimethylanilino)methyl]-2,6-dimethylphenol
PubChem CID63449025
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name4-[(4-bromo-2,6-dimethylanilino)methyl]-2,6-dimethylphenol
SMILESCc1cc(CNc2c(C)cc(Br)cc2C)cc(C)c1O
InChIInChI=1S/C17H20BrNO/c1-10-7-15(18)8-11(2)16(10)19-9-14-5-12(3)17(20)13(4)6-14/h5-8,19-20H,9H2,1-4H3
InChIKeyABEOSBDAQJIIIY-UHFFFAOYSA-N
XLogP5.00
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.26
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-bromo-5-methylanilino)methyl]-2,6-dimethylphenol
CID 107582089
4-bromo-N-[(4-ethylphenyl)methyl]-2,6-dimethylaniline
CID 63449116
4-[(3,5-dimethylanilino)methyl]-2,6-dimethylphenol
CID 28932342
4-[(4-bromo-2-fluoroanilino)methyl]-2,6-dimethylphenol
CID 28932268
4-bromo-2,6-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 63448979
4-bromo-2,6-dimethyl-N-(thiophen-3-ylmethyl)aniline
CID 43646117
4-bromo-2,6-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 63449383
4-[(2-bromo-4-methylanilino)methyl]-2,6-dimethylphenol
CID 28932226
2,6-dimethyl-4-[(4-methylanilino)methyl]phenol
CID 28932362
4-[(3-bromo-2-methylanilino)methyl]-2,6-dimethylphenol
CID 107629630
4-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-2,6-dimethylaniline
CID 55193295
4-bromo-2,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 29016762

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2,6-dimethylanilino)methyl]-2,6-dimethylphenol?
The IUPAC name of 4-[(4-bromo-2,6-dimethylanilino)methyl]-2,6-dimethylphenol (CID 63449025) is 4-[(4-bromo-2,6-dimethylanilino)methyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[(4-bromo-2,6-dimethylanilino)methyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[(4-bromo-2,6-dimethylanilino)methyl]-2,6-dimethylphenol is Cc1cc(CNc2c(C)cc(Br)cc2C)cc(C)c1O.
What is the InChIKey of 4-[(4-bromo-2,6-dimethylanilino)methyl]-2,6-dimethylphenol?
The InChIKey is ABEOSBDAQJIIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-10-7-15(18)8-11(2)16(10)19-9-14-5-12(3)17(20)13(4)6-14/h5-8,19-20H,9H2,1-4H3.
What are the key properties of 4-[(4-bromo-2,6-dimethylanilino)methyl]-2,6-dimethylphenol?
4-[(4-bromo-2,6-dimethylanilino)methyl]-2,6-dimethylphenol has a molecular weight of 334.26 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2,6-dimethylanilino)methyl]-2,6-dimethylphenol is sourced from PubChem (CID 63449025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).