3-[4-(3-bromo-4-pyridinyl)piperazin-1-yl]propan-1-amine

C12H19BrN4 — CID 104776533

IUPAC3-[4-(3-bromo-4-pyridinyl)piperazin-1-yl]propan-1-amine
SMILESNCCCN1CCN(c2ccncc2Br)CC1
InChIInChI=1S/C12H19BrN4/c13-11-10-15-4-2-12(11)17-8-6-16(7-9-17)5-1-3-14/h2,4,10H,1,3,5-9,14H2
InChIKeyUCAALOPQWVGHTQ-UHFFFAOYSA-N
MW299.22 g/mol
LogP1.31
Rot. Bonds4

About 3-[4-(3-bromo-4-pyridinyl)piperazin-1-yl]propan-1-amine

3-[4-(3-bromo-4-pyridinyl)piperazin-1-yl]propan-1-amine (PubChem CID 104776533) has the molecular formula C12H19BrN4 and a molecular weight of 299.22 g/mol. Its IUPAC name is 3-[4-(3-bromo-4-pyridinyl)piperazin-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(3-bromo-4-pyridinyl)piperazin-1-yl]propan-1-amine
PubChem CID104776533
Molecular FormulaC12H19BrN4
Molecular Weight299.22 g/mol
Exact Mass298.08
IUPAC Name3-[4-(3-bromo-4-pyridinyl)piperazin-1-yl]propan-1-amine
SMILESNCCCN1CCN(c2ccncc2Br)CC1
InChIInChI=1S/C12H19BrN4/c13-11-10-15-4-2-12(11)17-8-6-16(7-9-17)5-1-3-14/h2,4,10H,1,3,5-9,14H2
InChIKeyUCAALOPQWVGHTQ-UHFFFAOYSA-N
XLogP1.31
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-bromo-4-pyridinyl)piperazin-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(3-bromo-4-pyridinyl)piperazin-1-yl]propan-1-amine (CID 104776533) is 3-[4-(3-bromo-4-pyridinyl)piperazin-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(3-bromo-4-pyridinyl)piperazin-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(3-bromo-4-pyridinyl)piperazin-1-yl]propan-1-amine is NCCCN1CCN(c2ccncc2Br)CC1.
What is the InChIKey of 3-[4-(3-bromo-4-pyridinyl)piperazin-1-yl]propan-1-amine?
The InChIKey is UCAALOPQWVGHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4/c13-11-10-15-4-2-12(11)17-8-6-16(7-9-17)5-1-3-14/h2,4,10H,1,3,5-9,14H2.
What are the key properties of 3-[4-(3-bromo-4-pyridinyl)piperazin-1-yl]propan-1-amine?
3-[4-(3-bromo-4-pyridinyl)piperazin-1-yl]propan-1-amine has a molecular weight of 299.22 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-bromo-4-pyridinyl)piperazin-1-yl]propan-1-amine is sourced from PubChem (CID 104776533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).