1-[3-[(5-bromo-4-methyl-2-pyridinyl)oxy]cyclobutyl]-N-methylmethanamine

C12H17BrN2O — CID 114869825

IUPAC1-[3-[(5-bromo-4-methyl-2-pyridinyl)oxy]cyclobutyl]-N-methylmethanamine
SMILESCNCC1CC(Oc2cc(C)c(Br)cn2)C1
InChIInChI=1S/C12H17BrN2O/c1-8-3-12(15-7-11(8)13)16-10-4-9(5-10)6-14-2/h3,7,9-10,14H,4-6H2,1-2H3
InChIKeyMIXRLSHDDMBCSG-UHFFFAOYSA-N
MW285.19 g/mol
LogP2.53
Rot. Bonds4

About 1-[3-[(5-bromo-4-methyl-2-pyridinyl)oxy]cyclobutyl]-N-methylmethanamine

1-[3-[(5-bromo-4-methyl-2-pyridinyl)oxy]cyclobutyl]-N-methylmethanamine (PubChem CID 114869825) has the molecular formula C12H17BrN2O and a molecular weight of 285.19 g/mol. Its IUPAC name is 1-[3-[(5-bromo-4-methyl-2-pyridinyl)oxy]cyclobutyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-[(5-bromo-4-methyl-2-pyridinyl)oxy]cyclobutyl]-N-methylmethanamine
PubChem CID114869825
Molecular FormulaC12H17BrN2O
Molecular Weight285.19 g/mol
Exact Mass284.05
IUPAC Name1-[3-[(5-bromo-4-methyl-2-pyridinyl)oxy]cyclobutyl]-N-methylmethanamine
SMILESCNCC1CC(Oc2cc(C)c(Br)cn2)C1
InChIInChI=1S/C12H17BrN2O/c1-8-3-12(15-7-11(8)13)16-10-4-9(5-10)6-14-2/h3,7,9-10,14H,4-6H2,1-2H3
InChIKeyMIXRLSHDDMBCSG-UHFFFAOYSA-N
XLogP2.53
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-bromo-4-methyl-2-pyridinyl)oxy]cyclobutyl]-N-methylmethanamine?
The IUPAC name of 1-[3-[(5-bromo-4-methyl-2-pyridinyl)oxy]cyclobutyl]-N-methylmethanamine (CID 114869825) is 1-[3-[(5-bromo-4-methyl-2-pyridinyl)oxy]cyclobutyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-[(5-bromo-4-methyl-2-pyridinyl)oxy]cyclobutyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-[(5-bromo-4-methyl-2-pyridinyl)oxy]cyclobutyl]-N-methylmethanamine is CNCC1CC(Oc2cc(C)c(Br)cn2)C1.
What is the InChIKey of 1-[3-[(5-bromo-4-methyl-2-pyridinyl)oxy]cyclobutyl]-N-methylmethanamine?
The InChIKey is MIXRLSHDDMBCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-8-3-12(15-7-11(8)13)16-10-4-9(5-10)6-14-2/h3,7,9-10,14H,4-6H2,1-2H3.
What are the key properties of 1-[3-[(5-bromo-4-methyl-2-pyridinyl)oxy]cyclobutyl]-N-methylmethanamine?
1-[3-[(5-bromo-4-methyl-2-pyridinyl)oxy]cyclobutyl]-N-methylmethanamine has a molecular weight of 285.19 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-bromo-4-methyl-2-pyridinyl)oxy]cyclobutyl]-N-methylmethanamine is sourced from PubChem (CID 114869825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).