1-(3,4-dichlorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine

C12H13Cl2N3O — CID 113350417

IUPAC1-(3,4-dichlorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
SMILESCc1nc(CNC(C)c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C12H13Cl2N3O/c1-7(9-3-4-10(13)11(14)5-9)15-6-12-16-8(2)18-17-12/h3-5,7,15H,6H2,1-2H3
InChIKeyOKBJKQNVRCXQBY-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.54
Rot. Bonds4

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

1-(3,4-dichlorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine (PubChem CID 113350417) has the molecular formula C12H13Cl2N3O and a molecular weight of 286.16 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
PubChem CID113350417
Molecular FormulaC12H13Cl2N3O
Molecular Weight286.16 g/mol
Exact Mass285.04
IUPAC Name1-(3,4-dichlorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
SMILESCc1nc(CNC(C)c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C12H13Cl2N3O/c1-7(9-3-4-10(13)11(14)5-9)15-6-12-16-8(2)18-17-12/h3-5,7,15H,6H2,1-2H3
InChIKeyOKBJKQNVRCXQBY-UHFFFAOYSA-N
XLogP3.54
TPSA50.95 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 ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 107911783
1-(4-tert-butylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 103827365
(1S)-1-(2-chlorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 103916398
1-(3-fluoro-4-methoxyphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 103912882
1-(3,4-dichlorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 43078567
(1R)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 107911793
1-(1-ethylpyrazol-4-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 106392043
1-(3,4-dichlorophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 65246502
5-methyl-2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]ethyl]phenol
CID 114182895
1-(2,4-dibromophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 106391621
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(4-propan-2-ylphenyl)methanamine
CID 103721585
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,4,6-trimethyl-3-pyridinyl)ethanamine
CID 106392128

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine (CID 113350417) is 1-(3,4-dichlorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine is Cc1nc(CNC(C)c2ccc(Cl)c(Cl)c2)no1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine?
The InChIKey is OKBJKQNVRCXQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O/c1-7(9-3-4-10(13)11(14)5-9)15-6-12-16-8(2)18-17-12/h3-5,7,15H,6H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine?
1-(3,4-dichlorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine has a molecular weight of 286.16 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 113350417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).