1-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylpiperazine

C12H18BrN3 — CID 115741515

IUPAC1-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylpiperazine
SMILESCC1(C)CNCCN1Cc1cncc(Br)c1
InChIInChI=1S/C12H18BrN3/c1-12(2)9-14-3-4-16(12)8-10-5-11(13)7-15-6-10/h5-7,14H,3-4,8-9H2,1-2H3
InChIKeyPKLJQDJQZKBGRL-UHFFFAOYSA-N
MW284.20 g/mol
LogP2.03
Rot. Bonds2

About 1-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylpiperazine

1-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylpiperazine (PubChem CID 115741515) has the molecular formula C12H18BrN3 and a molecular weight of 284.20 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylpiperazine.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylpiperazine
PubChem CID115741515
Molecular FormulaC12H18BrN3
Molecular Weight284.20 g/mol
Exact Mass283.07
IUPAC Name1-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylpiperazine
SMILESCC1(C)CNCCN1Cc1cncc(Br)c1
InChIInChI=1S/C12H18BrN3/c1-12(2)9-14-3-4-16(12)8-10-5-11(13)7-15-6-10/h5-7,14H,3-4,8-9H2,1-2H3
InChIKeyPKLJQDJQZKBGRL-UHFFFAOYSA-N
XLogP2.03
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylpiperazine?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylpiperazine (CID 115741515) is 1-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylpiperazine.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylpiperazine?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylpiperazine is CC1(C)CNCCN1Cc1cncc(Br)c1.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylpiperazine?
The InChIKey is PKLJQDJQZKBGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3/c1-12(2)9-14-3-4-16(12)8-10-5-11(13)7-15-6-10/h5-7,14H,3-4,8-9H2,1-2H3.
What are the key properties of 1-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylpiperazine?
1-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylpiperazine has a molecular weight of 284.20 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylpiperazine is sourced from PubChem (CID 115741515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).