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

C12H15ClN4O — CID 79078244

IUPAC4-chloro-N-[[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCN(C)Cc1noc(CNc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H15ClN4O/c1-17(2)8-11-15-12(18-16-11)7-14-10-5-3-9(13)4-6-10/h3-6,14H,7-8H2,1-2H3
InChIKeyROHBTDOLSMXYGE-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.40
Rot. Bonds5

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

4-chloro-N-[[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 79078244) has the molecular formula C12H15ClN4O and a molecular weight of 266.73 g/mol. Its IUPAC name is 4-chloro-N-[[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID79078244
Molecular FormulaC12H15ClN4O
Molecular Weight266.73 g/mol
Exact Mass266.09
IUPAC Name4-chloro-N-[[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCN(C)Cc1noc(CNc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H15ClN4O/c1-17(2)8-11-15-12(18-16-11)7-14-10-5-3-9(13)4-6-10/h3-6,14H,7-8H2,1-2H3
InChIKeyROHBTDOLSMXYGE-UHFFFAOYSA-N
XLogP2.40
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65094649
4-chloro-N-[[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 106814591
4-chloro-N-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 103146434
N-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 113291071
4-chloro-N-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 64981819
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propylaniline
CID 112796904
4-chloro-N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 62716945
N-[[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 79276679
N-[[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 61385000
2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-N-methyl-1-phenylethanamine
CID 79086484
4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzonitrile
CID 134018323
4-chloro-2-fluoro-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 86919594

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 4-chloro-N-[[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 79078244) is 4-chloro-N-[[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 4-chloro-N-[[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 4-chloro-N-[[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline is CN(C)Cc1noc(CNc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-chloro-N-[[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is ROHBTDOLSMXYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O/c1-17(2)8-11-15-12(18-16-11)7-14-10-5-3-9(13)4-6-10/h3-6,14H,7-8H2,1-2H3.
What are the key properties of 4-chloro-N-[[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
4-chloro-N-[[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 266.73 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 79078244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).