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

C11H13BrN4O — CID 79078243

IUPAC2-bromo-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCN(C)Cc1noc(-c2ccc(N)c(Br)c2)n1
InChIInChI=1S/C11H13BrN4O/c1-16(2)6-10-14-11(17-15-10)7-3-4-9(13)8(12)5-7/h3-5H,6,13H2,1-2H3
InChIKeyWDVPSLUKXQTZDJ-UHFFFAOYSA-N
MW297.16 g/mol
LogP2.14
Rot. Bonds3

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

2-bromo-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 79078243) has the molecular formula C11H13BrN4O and a molecular weight of 297.16 g/mol. Its IUPAC name is 2-bromo-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-bromo-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID79078243
Molecular FormulaC11H13BrN4O
Molecular Weight297.16 g/mol
Exact Mass296.03
IUPAC Name2-bromo-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCN(C)Cc1noc(-c2ccc(N)c(Br)c2)n1
InChIInChI=1S/C11H13BrN4O/c1-16(2)6-10-14-11(17-15-10)7-3-4-9(13)8(12)5-7/h3-5H,6,13H2,1-2H3
InChIKeyWDVPSLUKXQTZDJ-UHFFFAOYSA-N
XLogP2.14
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 79078355
2-bromo-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79954732
4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 79078348
5-chloro-2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 79077569
N,N-dimethyl-1-[5-(3-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 56720297
2-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 81476100
2-bromo-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704510
4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 61412594
2-amino-6-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136712755
4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 63187882
2-bromo-4-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65392847
4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
CID 107209241

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-bromo-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline (CID 79078243) is 2-bromo-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-bromo-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-bromo-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline is CN(C)Cc1noc(-c2ccc(N)c(Br)c2)n1.
What is the InChIKey of 2-bromo-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is WDVPSLUKXQTZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O/c1-16(2)6-10-14-11(17-15-10)7-3-4-9(13)8(12)5-7/h3-5H,6,13H2,1-2H3.
What are the key properties of 2-bromo-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline?
2-bromo-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 297.16 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 79078243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).