4-bromo-2,6-dichloro-N-(3,3-dimethylcyclopentyl)aniline

C13H16BrCl2N — CID 80692270

IUPAC4-bromo-2,6-dichloro-N-(3,3-dimethylcyclopentyl)aniline
SMILESCC1(C)CCC(Nc2c(Cl)cc(Br)cc2Cl)C1
InChIInChI=1S/C13H16BrCl2N/c1-13(2)4-3-9(7-13)17-12-10(15)5-8(14)6-11(12)16/h5-6,9,17H,3-4,7H2,1-2H3
InChIKeyAHARYSQBJJTXAU-UHFFFAOYSA-N
MW337.09 g/mol
LogP5.75
Rot. Bonds2

About 4-bromo-2,6-dichloro-N-(3,3-dimethylcyclopentyl)aniline

4-bromo-2,6-dichloro-N-(3,3-dimethylcyclopentyl)aniline (PubChem CID 80692270) has the molecular formula C13H16BrCl2N and a molecular weight of 337.09 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-(3,3-dimethylcyclopentyl)aniline.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-N-(3,3-dimethylcyclopentyl)aniline
PubChem CID80692270
Molecular FormulaC13H16BrCl2N
Molecular Weight337.09 g/mol
Exact Mass334.98
IUPAC Name4-bromo-2,6-dichloro-N-(3,3-dimethylcyclopentyl)aniline
SMILESCC1(C)CCC(Nc2c(Cl)cc(Br)cc2Cl)C1
InChIInChI=1S/C13H16BrCl2N/c1-13(2)4-3-9(7-13)17-12-10(15)5-8(14)6-11(12)16/h5-6,9,17H,3-4,7H2,1-2H3
InChIKeyAHARYSQBJJTXAU-UHFFFAOYSA-N
XLogP5.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.09
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-N-(3,3-dimethylcyclopentyl)aniline?
The IUPAC name of 4-bromo-2,6-dichloro-N-(3,3-dimethylcyclopentyl)aniline (CID 80692270) is 4-bromo-2,6-dichloro-N-(3,3-dimethylcyclopentyl)aniline.
What is the SMILES notation for 4-bromo-2,6-dichloro-N-(3,3-dimethylcyclopentyl)aniline?
The canonical SMILES for 4-bromo-2,6-dichloro-N-(3,3-dimethylcyclopentyl)aniline is CC1(C)CCC(Nc2c(Cl)cc(Br)cc2Cl)C1.
What is the InChIKey of 4-bromo-2,6-dichloro-N-(3,3-dimethylcyclopentyl)aniline?
The InChIKey is AHARYSQBJJTXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrCl2N/c1-13(2)4-3-9(7-13)17-12-10(15)5-8(14)6-11(12)16/h5-6,9,17H,3-4,7H2,1-2H3.
What are the key properties of 4-bromo-2,6-dichloro-N-(3,3-dimethylcyclopentyl)aniline?
4-bromo-2,6-dichloro-N-(3,3-dimethylcyclopentyl)aniline has a molecular weight of 337.09 g/mol, XLogP of 5.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dichloro-N-(3,3-dimethylcyclopentyl)aniline is sourced from PubChem (CID 80692270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).