N-[[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine

C13H16BrN3O2 — CID 62137567

IUPACN-[[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(-c2ccc(OC)c(Br)c2)o1
InChIInChI=1S/C13H16BrN3O2/c1-3-6-15-8-12-16-17-13(19-12)9-4-5-11(18-2)10(14)7-9/h4-5,7,15H,3,6,8H2,1-2H3
InChIKeyUNLLGIKTHOLQJO-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.01
Rot. Bonds6

About N-[[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine

N-[[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (PubChem CID 62137567) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is N-[[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
PubChem CID62137567
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC NameN-[[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(-c2ccc(OC)c(Br)c2)o1
InChIInChI=1S/C13H16BrN3O2/c1-3-6-15-8-12-16-17-13(19-12)9-4-5-11(18-2)10(14)7-9/h4-5,7,15H,3,6,8H2,1-2H3
InChIKeyUNLLGIKTHOLQJO-UHFFFAOYSA-N
XLogP3.01
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.01
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-[[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 81285040
2-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 62163085
N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62136683
N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-phenylethanamine
CID 110653110
2-bromo-5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole
CID 114771100
N-[2-[5-(3-methoxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 62163795
N-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137383
N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-fluorophenyl)ethanamine
CID 110653113
2-(3-bromo-4-methoxyphenyl)-5-(3,4-diethoxyphenyl)-1,3,4-oxadiazole
CID 166198597
2-bromo-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110653218
N-(2,4-dibromo-5-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106965956
4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110653182

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (CID 62137567) is N-[[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(-c2ccc(OC)c(Br)c2)o1.
What is the InChIKey of N-[[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is UNLLGIKTHOLQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-3-6-15-8-12-16-17-13(19-12)9-4-5-11(18-2)10(14)7-9/h4-5,7,15H,3,6,8H2,1-2H3.
What are the key properties of N-[[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 326.19 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62137567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).