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

C13H16ClN3O — CID 55039546

IUPACN-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(Cc2ccccc2Cl)o1
InChIInChI=1S/C13H16ClN3O/c1-2-7-15-9-13-17-16-12(18-13)8-10-5-3-4-6-11(10)14/h3-6,15H,2,7-9H2,1H3
InChIKeyBHXLESKKRFRXSR-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.81
Rot. Bonds6

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

N-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (PubChem CID 55039546) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is N-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
PubChem CID55039546
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC NameN-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(Cc2ccccc2Cl)o1
InChIInChI=1S/C13H16ClN3O/c1-2-7-15-9-13-17-16-12(18-13)8-10-5-3-4-6-11(10)14/h3-6,15H,2,7-9H2,1H3
InChIKeyBHXLESKKRFRXSR-UHFFFAOYSA-N
XLogP2.81
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.81
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-benzyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine
CID 55039594
N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62505322
N-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
CID 62137769
N-[2-[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 55044253
N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]pentan-1-amine
CID 110653325
N-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62139413
N-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62138306
N-[[5-[(2-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 62138293
N-[[5-[(2-chlorophenyl)methylsulfinylmethyl]furan-2-yl]methyl]propan-1-amine
CID 103290400
5-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-1,3,4-oxadiazole-2-carboxamide
CID 22431933
N-[[2-[(2-chlorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114363967
5-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-1,3,4-oxadiazole-2-carboxamide
CID 22431940

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (CID 55039546) is N-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(Cc2ccccc2Cl)o1.
What is the InChIKey of N-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is BHXLESKKRFRXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-2-7-15-9-13-17-16-12(18-13)8-10-5-3-4-6-11(10)14/h3-6,15H,2,7-9H2,1H3.
What are the key properties of N-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
N-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 265.74 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 55039546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).