3-[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]aniline

C16H19BrN4 — CID 114869657

IUPAC3-[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]aniline
SMILESCc1cc(N2CCN(c3cccc(N)c3)CC2)ncc1Br
InChIInChI=1S/C16H19BrN4/c1-12-9-16(19-11-15(12)17)21-7-5-20(6-8-21)14-4-2-3-13(18)10-14/h2-4,9-11H,5-8,18H2,1H3
InChIKeyZFVARPLBGWZGRR-UHFFFAOYSA-N
MW347.26 g/mol
LogP3.06
Rot. Bonds2

About 3-[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]aniline

3-[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]aniline (PubChem CID 114869657) has the molecular formula C16H19BrN4 and a molecular weight of 347.26 g/mol. Its IUPAC name is 3-[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name3-[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]aniline
PubChem CID114869657
Molecular FormulaC16H19BrN4
Molecular Weight347.26 g/mol
Exact Mass346.08
IUPAC Name3-[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]aniline
SMILESCc1cc(N2CCN(c3cccc(N)c3)CC2)ncc1Br
InChIInChI=1S/C16H19BrN4/c1-12-9-16(19-11-15(12)17)21-7-5-20(6-8-21)14-4-2-3-13(18)10-14/h2-4,9-11H,5-8,18H2,1H3
InChIKeyZFVARPLBGWZGRR-UHFFFAOYSA-N
XLogP3.06
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]aniline?
The IUPAC name of 3-[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]aniline (CID 114869657) is 3-[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]aniline.
What is the SMILES notation for 3-[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]aniline?
The canonical SMILES for 3-[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]aniline is Cc1cc(N2CCN(c3cccc(N)c3)CC2)ncc1Br.
What is the InChIKey of 3-[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]aniline?
The InChIKey is ZFVARPLBGWZGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4/c1-12-9-16(19-11-15(12)17)21-7-5-20(6-8-21)14-4-2-3-13(18)10-14/h2-4,9-11H,5-8,18H2,1H3.
What are the key properties of 3-[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]aniline?
3-[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]aniline has a molecular weight of 347.26 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromo-4-methyl-2-pyridinyl)piperazin-1-yl]aniline is sourced from PubChem (CID 114869657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).