2,6-dibromo-N-[(3,4-dimethoxyphenyl)methyl]-4-methylaniline

C16H17Br2NO2 — CID 28984269

IUPAC2,6-dibromo-N-[(3,4-dimethoxyphenyl)methyl]-4-methylaniline
SMILESCOc1ccc(CNc2c(Br)cc(C)cc2Br)cc1OC
InChIInChI=1S/C16H17Br2NO2/c1-10-6-12(17)16(13(18)7-10)19-9-11-4-5-14(20-2)15(8-11)21-3/h4-8,19H,9H2,1-3H3
InChIKeyKGKQGYWSUVVBTB-UHFFFAOYSA-N
MW415.13 g/mol
LogP5.15
Rot. Bonds5

About 2,6-dibromo-N-[(3,4-dimethoxyphenyl)methyl]-4-methylaniline

2,6-dibromo-N-[(3,4-dimethoxyphenyl)methyl]-4-methylaniline (PubChem CID 28984269) has the molecular formula C16H17Br2NO2 and a molecular weight of 415.13 g/mol. Its IUPAC name is 2,6-dibromo-N-[(3,4-dimethoxyphenyl)methyl]-4-methylaniline.

Molecular Properties

Compound Name2,6-dibromo-N-[(3,4-dimethoxyphenyl)methyl]-4-methylaniline
PubChem CID28984269
Molecular FormulaC16H17Br2NO2
Molecular Weight415.13 g/mol
Exact Mass412.96
IUPAC Name2,6-dibromo-N-[(3,4-dimethoxyphenyl)methyl]-4-methylaniline
SMILESCOc1ccc(CNc2c(Br)cc(C)cc2Br)cc1OC
InChIInChI=1S/C16H17Br2NO2/c1-10-6-12(17)16(13(18)7-10)19-9-11-4-5-14(20-2)15(8-11)21-3/h4-8,19H,9H2,1-3H3
InChIKeyKGKQGYWSUVVBTB-UHFFFAOYSA-N
XLogP5.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.13
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-dibromo-N-[(4-methoxy-3-methylphenyl)methyl]-4-methylaniline
CID 43773583
2,6-dibromo-N-[(3-chloro-4-methoxyphenyl)methyl]-4-methylaniline
CID 65022685
4-[(2-bromo-4,6-dimethylanilino)methyl]-2-methoxybenzonitrile
CID 106787761
3-bromo-N-[(3,4-dimethoxyphenyl)methyl]-2-methylaniline
CID 103818313
2,6-dibromo-N-[(3-bromo-4-fluorophenyl)methyl]-4-methylaniline
CID 28984078
2,4-dibromo-N-[(3,4-dimethoxyphenyl)methyl]aniline
CID 43683051
N-[(3,4-dimethoxyphenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82799891
4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorophenol
CID 107685346
2-methoxy-5-[(2,4,6-trimethylanilino)methyl]phenol
CID 39370195
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,5-dimethylaniline
CID 78851352
N-benzyl-2,6-dimethoxy-4-methylaniline
CID 140970852
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]aniline
CID 43229311

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N-[(3,4-dimethoxyphenyl)methyl]-4-methylaniline?
The IUPAC name of 2,6-dibromo-N-[(3,4-dimethoxyphenyl)methyl]-4-methylaniline (CID 28984269) is 2,6-dibromo-N-[(3,4-dimethoxyphenyl)methyl]-4-methylaniline.
What is the SMILES notation for 2,6-dibromo-N-[(3,4-dimethoxyphenyl)methyl]-4-methylaniline?
The canonical SMILES for 2,6-dibromo-N-[(3,4-dimethoxyphenyl)methyl]-4-methylaniline is COc1ccc(CNc2c(Br)cc(C)cc2Br)cc1OC.
What is the InChIKey of 2,6-dibromo-N-[(3,4-dimethoxyphenyl)methyl]-4-methylaniline?
The InChIKey is KGKQGYWSUVVBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NO2/c1-10-6-12(17)16(13(18)7-10)19-9-11-4-5-14(20-2)15(8-11)21-3/h4-8,19H,9H2,1-3H3.
What are the key properties of 2,6-dibromo-N-[(3,4-dimethoxyphenyl)methyl]-4-methylaniline?
2,6-dibromo-N-[(3,4-dimethoxyphenyl)methyl]-4-methylaniline has a molecular weight of 415.13 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-N-[(3,4-dimethoxyphenyl)methyl]-4-methylaniline is sourced from PubChem (CID 28984269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).