2,5-dichloro-N-[3-(4-chlorophenyl)cyclobutyl]-4-methylaniline

C17H16Cl3N — CID 104726394

IUPAC2,5-dichloro-N-[3-(4-chlorophenyl)cyclobutyl]-4-methylaniline
SMILESCc1cc(Cl)c(NC2CC(c3ccc(Cl)cc3)C2)cc1Cl
InChIInChI=1S/C17H16Cl3N/c1-10-6-16(20)17(9-15(10)19)21-14-7-12(8-14)11-2-4-13(18)5-3-11/h2-6,9,12,14,21H,7-8H2,1H3
InChIKeyGUSPIJSVEUHTIW-UHFFFAOYSA-N
MW340.68 g/mol
LogP6.31
Rot. Bonds3

About 2,5-dichloro-N-[3-(4-chlorophenyl)cyclobutyl]-4-methylaniline

2,5-dichloro-N-[3-(4-chlorophenyl)cyclobutyl]-4-methylaniline (PubChem CID 104726394) has the molecular formula C17H16Cl3N and a molecular weight of 340.68 g/mol. Its IUPAC name is 2,5-dichloro-N-[3-(4-chlorophenyl)cyclobutyl]-4-methylaniline.

Molecular Properties

Compound Name2,5-dichloro-N-[3-(4-chlorophenyl)cyclobutyl]-4-methylaniline
PubChem CID104726394
Molecular FormulaC17H16Cl3N
Molecular Weight340.68 g/mol
Exact Mass339.03
IUPAC Name2,5-dichloro-N-[3-(4-chlorophenyl)cyclobutyl]-4-methylaniline
SMILESCc1cc(Cl)c(NC2CC(c3ccc(Cl)cc3)C2)cc1Cl
InChIInChI=1S/C17H16Cl3N/c1-10-6-16(20)17(9-15(10)19)21-14-7-12(8-14)11-2-4-13(18)5-3-11/h2-6,9,12,14,21H,7-8H2,1H3
InChIKeyGUSPIJSVEUHTIW-UHFFFAOYSA-N
XLogP6.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.68
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[3-(4-chlorophenyl)cyclobutyl]-4-methylaniline?
The IUPAC name of 2,5-dichloro-N-[3-(4-chlorophenyl)cyclobutyl]-4-methylaniline (CID 104726394) is 2,5-dichloro-N-[3-(4-chlorophenyl)cyclobutyl]-4-methylaniline.
What is the SMILES notation for 2,5-dichloro-N-[3-(4-chlorophenyl)cyclobutyl]-4-methylaniline?
The canonical SMILES for 2,5-dichloro-N-[3-(4-chlorophenyl)cyclobutyl]-4-methylaniline is Cc1cc(Cl)c(NC2CC(c3ccc(Cl)cc3)C2)cc1Cl.
What is the InChIKey of 2,5-dichloro-N-[3-(4-chlorophenyl)cyclobutyl]-4-methylaniline?
The InChIKey is GUSPIJSVEUHTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3N/c1-10-6-16(20)17(9-15(10)19)21-14-7-12(8-14)11-2-4-13(18)5-3-11/h2-6,9,12,14,21H,7-8H2,1H3.
What are the key properties of 2,5-dichloro-N-[3-(4-chlorophenyl)cyclobutyl]-4-methylaniline?
2,5-dichloro-N-[3-(4-chlorophenyl)cyclobutyl]-4-methylaniline has a molecular weight of 340.68 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[3-(4-chlorophenyl)cyclobutyl]-4-methylaniline is sourced from PubChem (CID 104726394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).