5-bromo-N-(2,2-dimethyl-3-phenylpropyl)-6-pyridin-4-ylpyridin-2-amine

C21H22BrN3 — CID 21266482

IUPAC5-bromo-N-(2,2-dimethyl-3-phenylpropyl)-6-pyridin-4-ylpyridin-2-amine
SMILESCC(C)(CNc1ccc(Br)c(-c2ccncc2)n1)Cc1ccccc1
InChIInChI=1S/C21H22BrN3/c1-21(2,14-16-6-4-3-5-7-16)15-24-19-9-8-18(22)20(25-19)17-10-12-23-13-11-17/h3-13H,14-15H2,1-2H3,(H,24,25)
InChIKeyDJNIUTZWOPZBFI-UHFFFAOYSA-N
MW396.33 g/mol
LogP5.59
Rot. Bonds6

About 5-bromo-N-(2,2-dimethyl-3-phenylpropyl)-6-pyridin-4-ylpyridin-2-amine

5-bromo-N-(2,2-dimethyl-3-phenylpropyl)-6-pyridin-4-ylpyridin-2-amine (PubChem CID 21266482) has the molecular formula C21H22BrN3 and a molecular weight of 396.33 g/mol. Its IUPAC name is 5-bromo-N-(2,2-dimethyl-3-phenylpropyl)-6-pyridin-4-ylpyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-(2,2-dimethyl-3-phenylpropyl)-6-pyridin-4-ylpyridin-2-amine
PubChem CID21266482
Molecular FormulaC21H22BrN3
Molecular Weight396.33 g/mol
Exact Mass395.10
IUPAC Name5-bromo-N-(2,2-dimethyl-3-phenylpropyl)-6-pyridin-4-ylpyridin-2-amine
SMILESCC(C)(CNc1ccc(Br)c(-c2ccncc2)n1)Cc1ccccc1
InChIInChI=1S/C21H22BrN3/c1-21(2,14-16-6-4-3-5-7-16)15-24-19-9-8-18(22)20(25-19)17-10-12-23-13-11-17/h3-13H,14-15H2,1-2H3,(H,24,25)
InChIKeyDJNIUTZWOPZBFI-UHFFFAOYSA-N
XLogP5.59
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.33
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,2-dimethyl-3-phenylpropyl)-6-pyridin-4-ylpyridin-2-amine?
The IUPAC name of 5-bromo-N-(2,2-dimethyl-3-phenylpropyl)-6-pyridin-4-ylpyridin-2-amine (CID 21266482) is 5-bromo-N-(2,2-dimethyl-3-phenylpropyl)-6-pyridin-4-ylpyridin-2-amine.
What is the SMILES notation for 5-bromo-N-(2,2-dimethyl-3-phenylpropyl)-6-pyridin-4-ylpyridin-2-amine?
The canonical SMILES for 5-bromo-N-(2,2-dimethyl-3-phenylpropyl)-6-pyridin-4-ylpyridin-2-amine is CC(C)(CNc1ccc(Br)c(-c2ccncc2)n1)Cc1ccccc1.
What is the InChIKey of 5-bromo-N-(2,2-dimethyl-3-phenylpropyl)-6-pyridin-4-ylpyridin-2-amine?
The InChIKey is DJNIUTZWOPZBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3/c1-21(2,14-16-6-4-3-5-7-16)15-24-19-9-8-18(22)20(25-19)17-10-12-23-13-11-17/h3-13H,14-15H2,1-2H3,(H,24,25).
What are the key properties of 5-bromo-N-(2,2-dimethyl-3-phenylpropyl)-6-pyridin-4-ylpyridin-2-amine?
5-bromo-N-(2,2-dimethyl-3-phenylpropyl)-6-pyridin-4-ylpyridin-2-amine has a molecular weight of 396.33 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,2-dimethyl-3-phenylpropyl)-6-pyridin-4-ylpyridin-2-amine is sourced from PubChem (CID 21266482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).