N-[[3-bromo-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine

C13H16BrN3O2 — CID 61390668

IUPACN-[[3-bromo-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(Br)c1OCc1ncon1
InChIInChI=1S/C13H16BrN3O2/c1-2-6-15-7-10-4-3-5-11(14)13(10)18-8-12-16-9-19-17-12/h3-5,9,15H,2,6-8H2,1H3
InChIKeyXHWIYXOOOGMCJU-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.91
Rot. Bonds7

About N-[[3-bromo-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine

N-[[3-bromo-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine (PubChem CID 61390668) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is N-[[3-bromo-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine
PubChem CID61390668
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC NameN-[[3-bromo-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(Br)c1OCc1ncon1
InChIInChI=1S/C13H16BrN3O2/c1-2-6-15-7-10-4-3-5-11(14)13(10)18-8-12-16-9-19-17-12/h3-5,9,15H,2,6-8H2,1H3
InChIKeyXHWIYXOOOGMCJU-UHFFFAOYSA-N
XLogP2.91
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-1-amine
CID 62699146
N-[[3-bromo-2-(pyridin-2-ylmethoxy)phenyl]methyl]propan-1-amine
CID 61390714
N-[[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 63499383
N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]ethanamine
CID 62699145
N-[[3-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450010
N-[[3-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-1-amine
CID 61390702
N-[(3-bromo-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 61390672
N-[[3-bromo-2-(2-methylbutoxy)phenyl]methyl]propan-1-amine
CID 55193645
N-[[5-methoxy-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 60877966
N-[[3-fluoro-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 115955286
N-[[3-bromo-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine
CID 61390561
N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 61390654

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-bromo-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine (CID 61390668) is N-[[3-bromo-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-bromo-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-bromo-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine is CCCNCc1cccc(Br)c1OCc1ncon1.
What is the InChIKey of N-[[3-bromo-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is XHWIYXOOOGMCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-2-6-15-7-10-4-3-5-11(14)13(10)18-8-12-16-9-19-17-12/h3-5,9,15H,2,6-8H2,1H3.
What are the key properties of N-[[3-bromo-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine?
N-[[3-bromo-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 326.19 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 61390668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).