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

C14H19N3O3 — CID 62137383

IUPACN-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(-c2ccc(OC)cc2OC)o1
InChIInChI=1S/C14H19N3O3/c1-4-7-15-9-13-16-17-14(20-13)11-6-5-10(18-2)8-12(11)19-3/h5-6,8,15H,4,7,9H2,1-3H3
InChIKeyMCNDHEHKUJADTM-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.25
Rot. Bonds7

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

N-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (PubChem CID 62137383) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is N-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
PubChem CID62137383
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC NameN-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(-c2ccc(OC)cc2OC)o1
InChIInChI=1S/C14H19N3O3/c1-4-7-15-9-13-16-17-14(20-13)11-6-5-10(18-2)8-12(11)19-3/h5-6,8,15H,4,7,9H2,1-3H3
InChIKeyMCNDHEHKUJADTM-UHFFFAOYSA-N
XLogP2.25
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 18070785
N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62136683
N-(2,5-dimethoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106966664
N-[[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 81285040
N-[[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137567
1-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 62138105
N-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 60672012
N-[[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62138861
N-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62138306
N-[[5-(4-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137390
N-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 62138524
N-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62139410

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (CID 62137383) is N-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(-c2ccc(OC)cc2OC)o1.
What is the InChIKey of N-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is MCNDHEHKUJADTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-4-7-15-9-13-16-17-14(20-13)11-6-5-10(18-2)8-12(11)19-3/h5-6,8,15H,4,7,9H2,1-3H3.
What are the key properties of N-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 277.32 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62137383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).