2,6-dibromo-N-[3-(4-bromophenyl)cyclobutyl]-4-methylaniline

C17H16Br3N — CID 63425282

IUPAC2,6-dibromo-N-[3-(4-bromophenyl)cyclobutyl]-4-methylaniline
SMILESCc1cc(Br)c(NC2CC(c3ccc(Br)cc3)C2)c(Br)c1
InChIInChI=1S/C17H16Br3N/c1-10-6-15(19)17(16(20)7-10)21-14-8-12(9-14)11-2-4-13(18)5-3-11/h2-7,12,14,21H,8-9H2,1H3
InChIKeyCWWLQLYABKTKOV-UHFFFAOYSA-N
MW474.03 g/mol
LogP6.64
Rot. Bonds3

About 2,6-dibromo-N-[3-(4-bromophenyl)cyclobutyl]-4-methylaniline

2,6-dibromo-N-[3-(4-bromophenyl)cyclobutyl]-4-methylaniline (PubChem CID 63425282) has the molecular formula C17H16Br3N and a molecular weight of 474.03 g/mol. Its IUPAC name is 2,6-dibromo-N-[3-(4-bromophenyl)cyclobutyl]-4-methylaniline.

Molecular Properties

Compound Name2,6-dibromo-N-[3-(4-bromophenyl)cyclobutyl]-4-methylaniline
PubChem CID63425282
Molecular FormulaC17H16Br3N
Molecular Weight474.03 g/mol
Exact Mass470.88
IUPAC Name2,6-dibromo-N-[3-(4-bromophenyl)cyclobutyl]-4-methylaniline
SMILESCc1cc(Br)c(NC2CC(c3ccc(Br)cc3)C2)c(Br)c1
InChIInChI=1S/C17H16Br3N/c1-10-6-15(19)17(16(20)7-10)21-14-8-12(9-14)11-2-4-13(18)5-3-11/h2-7,12,14,21H,8-9H2,1H3
InChIKeyCWWLQLYABKTKOV-UHFFFAOYSA-N
XLogP6.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.03
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N-[3-(4-bromophenyl)cyclobutyl]-4-methylaniline?
The IUPAC name of 2,6-dibromo-N-[3-(4-bromophenyl)cyclobutyl]-4-methylaniline (CID 63425282) is 2,6-dibromo-N-[3-(4-bromophenyl)cyclobutyl]-4-methylaniline.
What is the SMILES notation for 2,6-dibromo-N-[3-(4-bromophenyl)cyclobutyl]-4-methylaniline?
The canonical SMILES for 2,6-dibromo-N-[3-(4-bromophenyl)cyclobutyl]-4-methylaniline is Cc1cc(Br)c(NC2CC(c3ccc(Br)cc3)C2)c(Br)c1.
What is the InChIKey of 2,6-dibromo-N-[3-(4-bromophenyl)cyclobutyl]-4-methylaniline?
The InChIKey is CWWLQLYABKTKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br3N/c1-10-6-15(19)17(16(20)7-10)21-14-8-12(9-14)11-2-4-13(18)5-3-11/h2-7,12,14,21H,8-9H2,1H3.
What are the key properties of 2,6-dibromo-N-[3-(4-bromophenyl)cyclobutyl]-4-methylaniline?
2,6-dibromo-N-[3-(4-bromophenyl)cyclobutyl]-4-methylaniline has a molecular weight of 474.03 g/mol, XLogP of 6.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-N-[3-(4-bromophenyl)cyclobutyl]-4-methylaniline is sourced from PubChem (CID 63425282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).