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

C14H19N3O — CID 62138861

IUPACN-[[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(-c2cc(C)ccc2C)o1
InChIInChI=1S/C14H19N3O/c1-4-7-15-9-13-16-17-14(18-13)12-8-10(2)5-6-11(12)3/h5-6,8,15H,4,7,9H2,1-3H3
InChIKeyPVFJFSWSSYXSLL-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.85
Rot. Bonds5

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

N-[[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (PubChem CID 62138861) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is N-[[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
PubChem CID62138861
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC NameN-[[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(-c2cc(C)ccc2C)o1
InChIInChI=1S/C14H19N3O/c1-4-7-15-9-13-16-17-14(18-13)12-8-10(2)5-6-11(12)3/h5-6,8,15H,4,7,9H2,1-3H3
InChIKeyPVFJFSWSSYXSLL-UHFFFAOYSA-N
XLogP2.85
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.85
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-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137568
N-[[5-(4-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137390
N-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 60672012
N-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62139410
N-[[5-(2-methylquinolin-4-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62139228
2-(3-chloropropyl)-5-(2,5-dimethylphenyl)-1,3,4-oxadiazole
CID 43513368
3-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 82890807
N-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137383
2-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 62163779
N-[[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 79996238
N-[[5-(5-ethylfuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 79084042
N-(2-fluoro-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106968490

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (CID 62138861) is N-[[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(-c2cc(C)ccc2C)o1.
What is the InChIKey of N-[[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is PVFJFSWSSYXSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-4-7-15-9-13-16-17-14(18-13)12-8-10(2)5-6-11(12)3/h5-6,8,15H,4,7,9H2,1-3H3.
What are the key properties of N-[[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 245.33 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62138861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).