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

C12H13Cl2N3O — CID 55105697

IUPAC2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC(CN)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C12H13Cl2N3O/c1-7(6-15)12-16-11(17-18-12)5-8-2-3-9(13)10(14)4-8/h2-4,7H,5-6,15H2,1H3
InChIKeyKLMSNSAWRMFKLX-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.03
Rot. Bonds4

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

2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine (PubChem CID 55105697) has the molecular formula C12H13Cl2N3O and a molecular weight of 286.16 g/mol. Its IUPAC name is 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
PubChem CID55105697
Molecular FormulaC12H13Cl2N3O
Molecular Weight286.16 g/mol
Exact Mass285.04
IUPAC Name2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC(CN)c1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C12H13Cl2N3O/c1-7(6-15)12-16-11(17-18-12)5-8-2-3-9(13)10(14)4-8/h2-4,7H,5-6,15H2,1H3
InChIKeyKLMSNSAWRMFKLX-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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Related Compounds

1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 63349689
3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
CID 63350906
(1R)-1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899404
3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63350776
2-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 55105696
ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 79481675
(1S)-1-[3-[(3-bromo-4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 10852915
2-[5-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 63045291
3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540137
2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 115428079
2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 62675383
1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
CID 63349736

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
The IUPAC name of 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine (CID 55105697) is 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine.
What is the SMILES notation for 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
The canonical SMILES for 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine is CC(CN)c1nc(Cc2ccc(Cl)c(Cl)c2)no1.
What is the InChIKey of 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
The InChIKey is KLMSNSAWRMFKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O/c1-7(6-15)12-16-11(17-18-12)5-8-2-3-9(13)10(14)4-8/h2-4,7H,5-6,15H2,1H3.
What are the key properties of 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-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-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine is sourced from PubChem (CID 55105697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).