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

C13H16BrN3O — CID 62137390

IUPACN-[[5-(4-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(-c2ccc(Br)cc2C)o1
InChIInChI=1S/C13H16BrN3O/c1-3-6-15-8-12-16-17-13(18-12)11-5-4-10(14)7-9(11)2/h4-5,7,15H,3,6,8H2,1-2H3
InChIKeyDKFOWERDPIUNKD-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.31
Rot. Bonds5

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

N-[[5-(4-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (PubChem CID 62137390) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is N-[[5-(4-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
PubChem CID62137390
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC NameN-[[5-(4-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(-c2ccc(Br)cc2C)o1
InChIInChI=1S/C13H16BrN3O/c1-3-6-15-8-12-16-17-13(18-12)11-5-4-10(14)7-9(11)2/h4-5,7,15H,3,6,8H2,1-2H3
InChIKeyDKFOWERDPIUNKD-UHFFFAOYSA-N
XLogP3.31
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62138861
N-[[5-(4-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
CID 62138702
N-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 60672012
N-[[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 79996238
N-[[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137568
N-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62139410
N-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137383
N-[[5-(3-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137210
N-[[5-(2-methylquinolin-4-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62139228
3-[5-(5-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 65309448
2-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 62163779
N-[[5-(2,4-dibromophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 114018757

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(4-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (CID 62137390) is N-[[5-(4-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(4-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(4-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(-c2ccc(Br)cc2C)o1.
What is the InChIKey of N-[[5-(4-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is DKFOWERDPIUNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-3-6-15-8-12-16-17-13(18-12)11-5-4-10(14)7-9(11)2/h4-5,7,15H,3,6,8H2,1-2H3.
What are the key properties of N-[[5-(4-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(4-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 310.19 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62137390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).