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

C12H13Cl2N3O — CID 63047021

IUPAC2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine
SMILESCNCCc1nnc(Cc2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C12H13Cl2N3O/c1-15-5-4-11-16-17-12(18-11)7-8-2-3-9(13)10(14)6-8/h2-3,6,15H,4-5,7H2,1H3
InChIKeyWFXQNMNJNIDFSM-UHFFFAOYSA-N
MW286.16 g/mol
LogP2.73
Rot. Bonds5

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

2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine (PubChem CID 63047021) has the molecular formula C12H13Cl2N3O and a molecular weight of 286.16 g/mol. Its IUPAC name is 2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine
PubChem CID63047021
Molecular FormulaC12H13Cl2N3O
Molecular Weight286.16 g/mol
Exact Mass285.04
IUPAC Name2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine
SMILESCNCCc1nnc(Cc2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C12H13Cl2N3O/c1-15-5-4-11-16-17-12(18-11)7-8-2-3-9(13)10(14)6-8/h2-3,6,15H,4-5,7H2,1H3
InChIKeyWFXQNMNJNIDFSM-UHFFFAOYSA-N
XLogP2.73
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 63047197
2-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 55083746
2-(3-chloropropyl)-5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazole
CID 63044922
N-methyl-3-[5-(naphthalen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62138162
5-[(3,4-dichlorophenyl)methyl]-N-phenyl-1,3,4-oxadiazol-2-amine
CID 101347553
6-(3,4-dichlorophenyl)-N-methylhexan-1-amine
CID 65308866
3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62136727
N-methyl-3-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62136889
2-[5-(2-chlorofuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 106689618
N-methyl-2-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62164813
2-(5-heptyl-1,3,4-oxadiazol-2-yl)-N-methylethanamine
CID 62162723
2-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 62163424

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The IUPAC name of 2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine (CID 63047021) is 2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine.
What is the SMILES notation for 2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The canonical SMILES for 2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine is CNCCc1nnc(Cc2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of 2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The InChIKey is WFXQNMNJNIDFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O/c1-15-5-4-11-16-17-12(18-11)7-8-2-3-9(13)10(14)6-8/h2-3,6,15H,4-5,7H2,1H3.
What are the key properties of 2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine has a molecular weight of 286.16 g/mol, XLogP of 2.73, 5 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]-1,3,4-oxadiazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 63047021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).