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

C12H13Cl2N3O — CID 63045291

IUPAC2-[5-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCC(CN)c1noc(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C12H13Cl2N3O/c1-7(6-15)12-16-11(18-17-12)5-8-2-3-9(13)10(14)4-8/h2-4,7H,5-6,15H2,1H3
InChIKeyQLBJDKMDZPWSQQ-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.03
Rot. Bonds4

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

2-[5-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 63045291) has the molecular formula C12H13Cl2N3O and a molecular weight of 286.16 g/mol. Its IUPAC name is 2-[5-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name2-[5-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID63045291
Molecular FormulaC12H13Cl2N3O
Molecular Weight286.16 g/mol
Exact Mass285.04
IUPAC Name2-[5-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCC(CN)c1noc(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C12H13Cl2N3O/c1-7(6-15)12-16-11(18-17-12)5-8-2-3-9(13)10(14)4-8/h2-4,7H,5-6,15H2,1H3
InChIKeyQLBJDKMDZPWSQQ-UHFFFAOYSA-N
XLogP3.03
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of 2-[5-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 63045291) is 2-[5-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for 2-[5-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for 2-[5-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine is CC(CN)c1noc(Cc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-[5-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is QLBJDKMDZPWSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O/c1-7(6-15)12-16-11(18-17-12)5-8-2-3-9(13)10(14)4-8/h2-4,7H,5-6,15H2,1H3.
What are the key properties of 2-[5-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine?
2-[5-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine has a molecular weight of 286.16 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine is sourced from PubChem (CID 63045291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).