N-[[5-bromo-2-(oxolan-3-yloxy)-3-pyridinyl]methyl]ethanamine

C12H17BrN2O2 — CID 63557699

IUPACN-[[5-bromo-2-(oxolan-3-yloxy)-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cc(Br)cnc1OC1CCOC1
InChIInChI=1S/C12H17BrN2O2/c1-2-14-6-9-5-10(13)7-15-12(9)17-11-3-4-16-8-11/h5,7,11,14H,2-4,6,8H2,1H3
InChIKeyJTQGVMWYJFPEHM-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.12
Rot. Bonds5

About N-[[5-bromo-2-(oxolan-3-yloxy)-3-pyridinyl]methyl]ethanamine

N-[[5-bromo-2-(oxolan-3-yloxy)-3-pyridinyl]methyl]ethanamine (PubChem CID 63557699) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is N-[[5-bromo-2-(oxolan-3-yloxy)-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-(oxolan-3-yloxy)-3-pyridinyl]methyl]ethanamine
PubChem CID63557699
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC NameN-[[5-bromo-2-(oxolan-3-yloxy)-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cc(Br)cnc1OC1CCOC1
InChIInChI=1S/C12H17BrN2O2/c1-2-14-6-9-5-10(13)7-15-12(9)17-11-3-4-16-8-11/h5,7,11,14H,2-4,6,8H2,1H3
InChIKeyJTQGVMWYJFPEHM-UHFFFAOYSA-N
XLogP2.12
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(oxolan-3-yloxy)-3-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[5-bromo-2-(oxolan-3-yloxy)-3-pyridinyl]methyl]ethanamine (CID 63557699) is N-[[5-bromo-2-(oxolan-3-yloxy)-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-bromo-2-(oxolan-3-yloxy)-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[5-bromo-2-(oxolan-3-yloxy)-3-pyridinyl]methyl]ethanamine is CCNCc1cc(Br)cnc1OC1CCOC1.
What is the InChIKey of N-[[5-bromo-2-(oxolan-3-yloxy)-3-pyridinyl]methyl]ethanamine?
The InChIKey is JTQGVMWYJFPEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-2-14-6-9-5-10(13)7-15-12(9)17-11-3-4-16-8-11/h5,7,11,14H,2-4,6,8H2,1H3.
What are the key properties of N-[[5-bromo-2-(oxolan-3-yloxy)-3-pyridinyl]methyl]ethanamine?
N-[[5-bromo-2-(oxolan-3-yloxy)-3-pyridinyl]methyl]ethanamine has a molecular weight of 301.18 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(oxolan-3-yloxy)-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 63557699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).