3-[[(5-amino-3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]cyclobutan-1-ol

C12H18BrN3O — CID 104506975

IUPAC3-[[(5-amino-3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]cyclobutan-1-ol
SMILESCc1c(N)cnc(N(C)CC2CC(O)C2)c1Br
InChIInChI=1S/C12H18BrN3O/c1-7-10(14)5-15-12(11(7)13)16(2)6-8-3-9(17)4-8/h5,8-9,17H,3-4,6,14H2,1-2H3
InChIKeyQPPWITYGVQNFDV-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.94
Rot. Bonds3

About 3-[[(5-amino-3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]cyclobutan-1-ol

3-[[(5-amino-3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]cyclobutan-1-ol (PubChem CID 104506975) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-[[(5-amino-3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[[(5-amino-3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]cyclobutan-1-ol
PubChem CID104506975
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name3-[[(5-amino-3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]cyclobutan-1-ol
SMILESCc1c(N)cnc(N(C)CC2CC(O)C2)c1Br
InChIInChI=1S/C12H18BrN3O/c1-7-10(14)5-15-12(11(7)13)16(2)6-8-3-9(17)4-8/h5,8-9,17H,3-4,6,14H2,1-2H3
InChIKeyQPPWITYGVQNFDV-UHFFFAOYSA-N
XLogP1.94
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-amino-3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]cyclobutan-1-ol?
The IUPAC name of 3-[[(5-amino-3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]cyclobutan-1-ol (CID 104506975) is 3-[[(5-amino-3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[[(5-amino-3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]cyclobutan-1-ol?
The canonical SMILES for 3-[[(5-amino-3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]cyclobutan-1-ol is Cc1c(N)cnc(N(C)CC2CC(O)C2)c1Br.
What is the InChIKey of 3-[[(5-amino-3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]cyclobutan-1-ol?
The InChIKey is QPPWITYGVQNFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-7-10(14)5-15-12(11(7)13)16(2)6-8-3-9(17)4-8/h5,8-9,17H,3-4,6,14H2,1-2H3.
What are the key properties of 3-[[(5-amino-3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]cyclobutan-1-ol?
3-[[(5-amino-3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]cyclobutan-1-ol has a molecular weight of 300.20 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-amino-3-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]cyclobutan-1-ol is sourced from PubChem (CID 104506975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).