3,5-dibromo-4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]aniline

C13H18Br2N2 — CID 100804917

IUPAC3,5-dibromo-4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]aniline
SMILESC[C@@H]1CCC[C@@H](C)N1c1c(Br)cc(N)cc1Br
InChIInChI=1S/C13H18Br2N2/c1-8-4-3-5-9(2)17(8)13-11(14)6-10(16)7-12(13)15/h6-9H,3-5,16H2,1-2H3/t8-,9-/m1/s1
InChIKeyQYIJMJWQTKKSOL-RKDXNWHRSA-N
MW362.11 g/mol
LogP4.56
Rot. Bonds1

About 3,5-dibromo-4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]aniline

3,5-dibromo-4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]aniline (PubChem CID 100804917) has the molecular formula C13H18Br2N2 and a molecular weight of 362.11 g/mol. Its IUPAC name is 3,5-dibromo-4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]aniline.

Molecular Properties

Compound Name3,5-dibromo-4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]aniline
PubChem CID100804917
Molecular FormulaC13H18Br2N2
Molecular Weight362.11 g/mol
Exact Mass359.98
IUPAC Name3,5-dibromo-4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]aniline
SMILESC[C@@H]1CCC[C@@H](C)N1c1c(Br)cc(N)cc1Br
InChIInChI=1S/C13H18Br2N2/c1-8-4-3-5-9(2)17(8)13-11(14)6-10(16)7-12(13)15/h6-9H,3-5,16H2,1-2H3/t8-,9-/m1/s1
InChIKeyQYIJMJWQTKKSOL-RKDXNWHRSA-N
XLogP4.56
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.11
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]aniline?
The IUPAC name of 3,5-dibromo-4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]aniline (CID 100804917) is 3,5-dibromo-4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]aniline.
What is the SMILES notation for 3,5-dibromo-4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]aniline?
The canonical SMILES for 3,5-dibromo-4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]aniline is C[C@@H]1CCC[C@@H](C)N1c1c(Br)cc(N)cc1Br.
What is the InChIKey of 3,5-dibromo-4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]aniline?
The InChIKey is QYIJMJWQTKKSOL-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H18Br2N2/c1-8-4-3-5-9(2)17(8)13-11(14)6-10(16)7-12(13)15/h6-9H,3-5,16H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of 3,5-dibromo-4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]aniline?
3,5-dibromo-4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]aniline has a molecular weight of 362.11 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]aniline is sourced from PubChem (CID 100804917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).