1-(2-bromo-5-iodophenyl)-2,3-dimethylpiperidin-4-amine

C13H18BrIN2 — CID 114260487

IUPAC1-(2-bromo-5-iodophenyl)-2,3-dimethylpiperidin-4-amine
SMILESCC1C(N)CCN(c2cc(I)ccc2Br)C1C
InChIInChI=1S/C13H18BrIN2/c1-8-9(2)17(6-5-12(8)16)13-7-10(15)3-4-11(13)14/h3-4,7-9,12H,5-6,16H2,1-2H3
InChIKeyXZKXCVXVHXZRJL-UHFFFAOYSA-N
MW409.11 g/mol
LogP3.62
Rot. Bonds1

About 1-(2-bromo-5-iodophenyl)-2,3-dimethylpiperidin-4-amine

1-(2-bromo-5-iodophenyl)-2,3-dimethylpiperidin-4-amine (PubChem CID 114260487) has the molecular formula C13H18BrIN2 and a molecular weight of 409.11 g/mol. Its IUPAC name is 1-(2-bromo-5-iodophenyl)-2,3-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-(2-bromo-5-iodophenyl)-2,3-dimethylpiperidin-4-amine
PubChem CID114260487
Molecular FormulaC13H18BrIN2
Molecular Weight409.11 g/mol
Exact Mass407.97
IUPAC Name1-(2-bromo-5-iodophenyl)-2,3-dimethylpiperidin-4-amine
SMILESCC1C(N)CCN(c2cc(I)ccc2Br)C1C
InChIInChI=1S/C13H18BrIN2/c1-8-9(2)17(6-5-12(8)16)13-7-10(15)3-4-11(13)14/h3-4,7-9,12H,5-6,16H2,1-2H3
InChIKeyXZKXCVXVHXZRJL-UHFFFAOYSA-N
XLogP3.62
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.11
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-iodophenyl)-2,3-dimethylpiperidin-4-amine?
The IUPAC name of 1-(2-bromo-5-iodophenyl)-2,3-dimethylpiperidin-4-amine (CID 114260487) is 1-(2-bromo-5-iodophenyl)-2,3-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-(2-bromo-5-iodophenyl)-2,3-dimethylpiperidin-4-amine?
The canonical SMILES for 1-(2-bromo-5-iodophenyl)-2,3-dimethylpiperidin-4-amine is CC1C(N)CCN(c2cc(I)ccc2Br)C1C.
What is the InChIKey of 1-(2-bromo-5-iodophenyl)-2,3-dimethylpiperidin-4-amine?
The InChIKey is XZKXCVXVHXZRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrIN2/c1-8-9(2)17(6-5-12(8)16)13-7-10(15)3-4-11(13)14/h3-4,7-9,12H,5-6,16H2,1-2H3.
What are the key properties of 1-(2-bromo-5-iodophenyl)-2,3-dimethylpiperidin-4-amine?
1-(2-bromo-5-iodophenyl)-2,3-dimethylpiperidin-4-amine has a molecular weight of 409.11 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-iodophenyl)-2,3-dimethylpiperidin-4-amine is sourced from PubChem (CID 114260487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).