3-bromo-5-methyl-N-[(2,4,6-trimethylphenyl)methyl]aniline

C17H20BrN — CID 107582495

IUPAC3-bromo-5-methyl-N-[(2,4,6-trimethylphenyl)methyl]aniline
SMILESCc1cc(Br)cc(NCc2c(C)cc(C)cc2C)c1
InChIInChI=1S/C17H20BrN/c1-11-5-13(3)17(14(4)6-11)10-19-16-8-12(2)7-15(18)9-16/h5-9,19H,10H2,1-4H3
InChIKeyYNWPSDASXPUUDM-UHFFFAOYSA-N
MW318.26 g/mol
LogP5.29
Rot. Bonds3

About 3-bromo-5-methyl-N-[(2,4,6-trimethylphenyl)methyl]aniline

3-bromo-5-methyl-N-[(2,4,6-trimethylphenyl)methyl]aniline (PubChem CID 107582495) has the molecular formula C17H20BrN and a molecular weight of 318.26 g/mol. Its IUPAC name is 3-bromo-5-methyl-N-[(2,4,6-trimethylphenyl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-methyl-N-[(2,4,6-trimethylphenyl)methyl]aniline
PubChem CID107582495
Molecular FormulaC17H20BrN
Molecular Weight318.26 g/mol
Exact Mass317.08
IUPAC Name3-bromo-5-methyl-N-[(2,4,6-trimethylphenyl)methyl]aniline
SMILESCc1cc(Br)cc(NCc2c(C)cc(C)cc2C)c1
InChIInChI=1S/C17H20BrN/c1-11-5-13(3)17(14(4)6-11)10-19-16-8-12(2)7-15(18)9-16/h5-9,19H,10H2,1-4H3
InChIKeyYNWPSDASXPUUDM-UHFFFAOYSA-N
XLogP5.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.26
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-bromo-N-[(2,4-dimethylphenyl)methyl]-5-methylaniline
CID 107582067
3-bromo-N-[(2,6-difluorophenyl)methyl]-5-methylaniline
CID 107582170
4-[(3-bromo-5-methylanilino)methyl]-2,6-dimethylphenol
CID 107582089
3-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methylaniline
CID 104937892
3-bromo-N-(2,2-difluoroethyl)-5-methylaniline
CID 107583058
3-bromo-5-methyl-N-(pyridin-4-ylmethyl)aniline
CID 104938204
3-bromo-N-[(2,6-dimethylphenyl)methyl]-5-methoxyaniline
CID 82868424
3-bromo-N-[(2-ethylphenyl)methyl]-5-methylaniline
CID 107582552
1-[3-[(3,5-dimethylanilino)methyl]-2,4,6-trimethylphenyl]ethanone
CID 46537993
3-bromo-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-5-methylaniline
CID 107582283
3-[(2,4,6-trimethylphenyl)methylamino]phenol
CID 28722294
(2S)-1-(3-bromo-5-methylanilino)propan-2-ol
CID 107583258

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-N-[(2,4,6-trimethylphenyl)methyl]aniline?
The IUPAC name of 3-bromo-5-methyl-N-[(2,4,6-trimethylphenyl)methyl]aniline (CID 107582495) is 3-bromo-5-methyl-N-[(2,4,6-trimethylphenyl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-methyl-N-[(2,4,6-trimethylphenyl)methyl]aniline?
The canonical SMILES for 3-bromo-5-methyl-N-[(2,4,6-trimethylphenyl)methyl]aniline is Cc1cc(Br)cc(NCc2c(C)cc(C)cc2C)c1.
What is the InChIKey of 3-bromo-5-methyl-N-[(2,4,6-trimethylphenyl)methyl]aniline?
The InChIKey is YNWPSDASXPUUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN/c1-11-5-13(3)17(14(4)6-11)10-19-16-8-12(2)7-15(18)9-16/h5-9,19H,10H2,1-4H3.
What are the key properties of 3-bromo-5-methyl-N-[(2,4,6-trimethylphenyl)methyl]aniline?
3-bromo-5-methyl-N-[(2,4,6-trimethylphenyl)methyl]aniline has a molecular weight of 318.26 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-N-[(2,4,6-trimethylphenyl)methyl]aniline is sourced from PubChem (CID 107582495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).