N-[[3,5-dibromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]propan-1-amine

C14H17Br2N3O2 — CID 107742358

IUPACN-[[3,5-dibromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)c(OCc2nc(C)no2)c(Br)c1
InChIInChI=1S/C14H17Br2N3O2/c1-3-4-17-7-10-5-11(15)14(12(16)6-10)20-8-13-18-9(2)19-21-13/h5-6,17H,3-4,7-8H2,1-2H3
InChIKeyHGPOGGMCLVTTMC-UHFFFAOYSA-N
MW419.12 g/mol
LogP3.98
Rot. Bonds7

About N-[[3,5-dibromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]propan-1-amine

N-[[3,5-dibromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]propan-1-amine (PubChem CID 107742358) has the molecular formula C14H17Br2N3O2 and a molecular weight of 419.12 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]propan-1-amine
PubChem CID107742358
Molecular FormulaC14H17Br2N3O2
Molecular Weight419.12 g/mol
Exact Mass416.97
IUPAC NameN-[[3,5-dibromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)c(OCc2nc(C)no2)c(Br)c1
InChIInChI=1S/C14H17Br2N3O2/c1-3-4-17-7-10-5-11(15)14(12(16)6-10)20-8-13-18-9(2)19-21-13/h5-6,17H,3-4,7-8H2,1-2H3
InChIKeyHGPOGGMCLVTTMC-UHFFFAOYSA-N
XLogP3.98
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.12
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[3,5-dibromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3,5-dibromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-N-methylmethanamine
CID 107741782
N-[[3-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]propan-1-amine
CID 107687311
N-[[3-bromo-4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]propan-1-amine
CID 63046381
N-[[5-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]propan-1-amine
CID 60883701
[3-bromo-5-ethoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methanamine
CID 60887547
N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 107742274
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 107742570
N-[[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methyl]propan-1-amine
CID 107742455
N-[[3,5-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methyl]propan-1-amine
CID 60879692
1-[3,5-dibromo-4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-N-methylmethanamine
CID 107741811
N-[[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine
CID 107742281
N-[[3,5-dibromo-4-(3-ethylsulfanylpropoxy)phenyl]methyl]propan-1-amine
CID 107742293

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3,5-dibromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]propan-1-amine (CID 107742358) is N-[[3,5-dibromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3,5-dibromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3,5-dibromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]propan-1-amine is CCCNCc1cc(Br)c(OCc2nc(C)no2)c(Br)c1.
What is the InChIKey of N-[[3,5-dibromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]propan-1-amine?
The InChIKey is HGPOGGMCLVTTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2N3O2/c1-3-4-17-7-10-5-11(15)14(12(16)6-10)20-8-13-18-9(2)19-21-13/h5-6,17H,3-4,7-8H2,1-2H3.
What are the key properties of N-[[3,5-dibromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]propan-1-amine?
N-[[3,5-dibromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]propan-1-amine has a molecular weight of 419.12 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dibromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 107742358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).