2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-phenylethanamine

C13H18N4O — CID 79076954

IUPAC2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
SMILESCN(C)Cc1noc(C(CN)c2ccccc2)n1
InChIInChI=1S/C13H18N4O/c1-17(2)9-12-15-13(18-16-12)11(8-14)10-6-4-3-5-7-10/h3-7,11H,8-9,14H2,1-2H3
InChIKeyWEBSTZNXIOQIMH-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.22
Rot. Bonds5

About 2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-phenylethanamine

2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-phenylethanamine (PubChem CID 79076954) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-phenylethanamine.

Molecular Properties

Compound Name2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
PubChem CID79076954
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
SMILESCN(C)Cc1noc(C(CN)c2ccccc2)n1
InChIInChI=1S/C13H18N4O/c1-17(2)9-12-15-13(18-16-12)11(8-14)10-6-4-3-5-7-10/h3-7,11H,8-9,14H2,1-2H3
InChIKeyWEBSTZNXIOQIMH-UHFFFAOYSA-N
XLogP1.22
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 62884711
2-phenyl-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 62884547
5-(2-amino-1-phenylethyl)-1,2,4-oxadiazol-3-amine
CID 65416623
2-phenyl-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 62884718
(1S)-1-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]ethanamine;methane
CID 162061576
2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-N-methyl-1-phenylethanamine
CID 79086484
1-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 79077153
2-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 120842109
2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 115529371
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 62884713
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 62884702
2-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 114877008

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
The IUPAC name of 2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-phenylethanamine (CID 79076954) is 2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-phenylethanamine.
What is the SMILES notation for 2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
The canonical SMILES for 2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-phenylethanamine is CN(C)Cc1noc(C(CN)c2ccccc2)n1.
What is the InChIKey of 2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
The InChIKey is WEBSTZNXIOQIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-17(2)9-12-15-13(18-16-12)11(8-14)10-6-4-3-5-7-10/h3-7,11H,8-9,14H2,1-2H3.
What are the key properties of 2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-phenylethanamine?
2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-phenylethanamine has a molecular weight of 246.31 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-phenylethanamine is sourced from PubChem (CID 79076954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).