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

C12H14ClN3O — CID 55083746

IUPAC2-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine
SMILESCNCCc1nnc(Cc2cccc(Cl)c2)o1
InChIInChI=1S/C12H14ClN3O/c1-14-6-5-11-15-16-12(17-11)8-9-3-2-4-10(13)7-9/h2-4,7,14H,5-6,8H2,1H3
InChIKeyBIRFFETUCPCRFZ-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.08
Rot. Bonds5

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

2-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine (PubChem CID 55083746) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 2-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine
PubChem CID55083746
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name2-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine
SMILESCNCCc1nnc(Cc2cccc(Cl)c2)o1
InChIInChI=1S/C12H14ClN3O/c1-14-6-5-11-15-16-12(17-11)8-9-3-2-4-10(13)7-9/h2-4,7,14H,5-6,8H2,1H3
InChIKeyBIRFFETUCPCRFZ-UHFFFAOYSA-N
XLogP2.08
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 63047021
2-[(3-chlorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole
CID 62503900
N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62505322
N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 55083744
3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62136727
(E)-3-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252939
N-methyl-3-[5-(naphthalen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62138162
N-[2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 63047197
N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloroaniline
CID 110653360
4-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline
CID 19542259
N-[2-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
CID 62163473
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-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The IUPAC name of 2-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine (CID 55083746) is 2-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine.
What is the SMILES notation for 2-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The canonical SMILES for 2-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine is CNCCc1nnc(Cc2cccc(Cl)c2)o1.
What is the InChIKey of 2-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The InChIKey is BIRFFETUCPCRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-14-6-5-11-15-16-12(17-11)8-9-3-2-4-10(13)7-9/h2-4,7,14H,5-6,8H2,1H3.
What are the key properties of 2-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
2-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine has a molecular weight of 251.72 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 55083746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).