2,6-dibromo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline

C18H19Br2N — CID 63425239

IUPAC2,6-dibromo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline
SMILESCc1ccc(C2CC(Nc3c(Br)cc(C)cc3Br)C2)cc1
InChIInChI=1S/C18H19Br2N/c1-11-3-5-13(6-4-11)14-9-15(10-14)21-18-16(19)7-12(2)8-17(18)20/h3-8,14-15,21H,9-10H2,1-2H3
InChIKeyURGLRLIHZPMEFW-UHFFFAOYSA-N
MW409.17 g/mol
LogP6.19
Rot. Bonds3

About 2,6-dibromo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline

2,6-dibromo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline (PubChem CID 63425239) has the molecular formula C18H19Br2N and a molecular weight of 409.17 g/mol. Its IUPAC name is 2,6-dibromo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline.

Molecular Properties

Compound Name2,6-dibromo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline
PubChem CID63425239
Molecular FormulaC18H19Br2N
Molecular Weight409.17 g/mol
Exact Mass406.99
IUPAC Name2,6-dibromo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline
SMILESCc1ccc(C2CC(Nc3c(Br)cc(C)cc3Br)C2)cc1
InChIInChI=1S/C18H19Br2N/c1-11-3-5-13(6-4-11)14-9-15(10-14)21-18-16(19)7-12(2)8-17(18)20/h3-8,14-15,21H,9-10H2,1-2H3
InChIKeyURGLRLIHZPMEFW-UHFFFAOYSA-N
XLogP6.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.17
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline?
The IUPAC name of 2,6-dibromo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline (CID 63425239) is 2,6-dibromo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline.
What is the SMILES notation for 2,6-dibromo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline?
The canonical SMILES for 2,6-dibromo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline is Cc1ccc(C2CC(Nc3c(Br)cc(C)cc3Br)C2)cc1.
What is the InChIKey of 2,6-dibromo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline?
The InChIKey is URGLRLIHZPMEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Br2N/c1-11-3-5-13(6-4-11)14-9-15(10-14)21-18-16(19)7-12(2)8-17(18)20/h3-8,14-15,21H,9-10H2,1-2H3.
What are the key properties of 2,6-dibromo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline?
2,6-dibromo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline has a molecular weight of 409.17 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline is sourced from PubChem (CID 63425239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).