N-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline

C13H18N4O — CID 113291071

IUPACN-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCN(C)CCc1noc(CNc2ccccc2)n1
InChIInChI=1S/C13H18N4O/c1-17(2)9-8-12-15-13(18-16-12)10-14-11-6-4-3-5-7-11/h3-7,14H,8-10H2,1-2H3
InChIKeyKTVOUHZBUBLAOB-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.79
Rot. Bonds6

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

N-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 113291071) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is N-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID113291071
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC NameN-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCN(C)CCc1noc(CNc2ccccc2)n1
InChIInChI=1S/C13H18N4O/c1-17(2)9-8-12-15-13(18-16-12)10-14-11-6-4-3-5-7-11/h3-7,14H,8-10H2,1-2H3
InChIKeyKTVOUHZBUBLAOB-UHFFFAOYSA-N
XLogP1.79
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)aniline
CID 22493359
N-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-phenylamine
CID 752359
4,6-bis(ethylamino)-N-phenyl-1,3,5-triazine-2-carboxamide
CID 1088144
4-bromo-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 47279394
2-(4-methylanilino)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide
CID 71662944
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 752352
N-(4-ethylphenyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
CID 752353
3-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 3384365
N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-fluoro-2-iodoaniline
CID 84587001
1-[(3-Benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-methyl-4-phenylpiperazine
CID 16189095
2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl-methylamino]-N-(3-fluorophenyl)acetamide
CID 17451239
1-(3-fluorophenyl)-3-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
CID 25338703

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of N-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 113291071) is N-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for N-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for N-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline is CN(C)CCc1noc(CNc2ccccc2)n1.
What is the InChIKey of N-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is KTVOUHZBUBLAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-17(2)9-8-12-15-13(18-16-12)10-14-11-6-4-3-5-7-11/h3-7,14H,8-10H2,1-2H3.
What are the key properties of N-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
N-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 246.31 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 113291071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).