3-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine

C13H14N4O2 — CID 62668332

IUPAC3-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESNCCCc1noc(Cc2noc3ccccc23)n1
InChIInChI=1S/C13H14N4O2/c14-7-3-6-12-15-13(19-17-12)8-10-9-4-1-2-5-11(9)18-16-10/h1-2,4-5H,3,6-8,14H2
InChIKeyYWWCDDAVRCLMFK-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.69
Rot. Bonds5

About 3-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine

3-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 62668332) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID62668332
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name3-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESNCCCc1noc(Cc2noc3ccccc23)n1
InChIInChI=1S/C13H14N4O2/c14-7-3-6-12-15-13(19-17-12)8-10-9-4-1-2-5-11(9)18-16-10/h1-2,4-5H,3,6-8,14H2
InChIKeyYWWCDDAVRCLMFK-UHFFFAOYSA-N
XLogP1.69
TPSA90.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(furan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115079621
1-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 104635155
3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 16767874
3-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 16767692
2-[5-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 61336070
3-[(5-chloro-1,3,4-oxadiazol-2-yl)methyl]-1,2-benzoxazole
CID 114771031
3-(2-methylpropyl)-1,2-benzoxazole
CID 20826787
3-[(3-pyrrolidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzoxazole
CID 104637719
2-[5-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 61334308
3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62667403
3-(3-bromopropyl)-1,2-benzoxazole
CID 118498285
3-(5-undecyl-1,2,4-oxadiazol-3-yl)propan-1-amine
CID 65428333

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of 3-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 62668332) is 3-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for 3-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is NCCCc1noc(Cc2noc3ccccc23)n1.
What is the InChIKey of 3-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is YWWCDDAVRCLMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c14-7-3-6-12-15-13(19-17-12)8-10-9-4-1-2-5-11(9)18-16-10/h1-2,4-5H,3,6-8,14H2.
What are the key properties of 3-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
3-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine has a molecular weight of 258.28 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is sourced from PubChem (CID 62668332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).