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

C11H13ClN4O — CID 79077569

IUPAC5-chloro-2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCN(C)Cc1noc(-c2ccc(Cl)cc2N)n1
InChIInChI=1S/C11H13ClN4O/c1-16(2)6-10-14-11(17-15-10)8-4-3-7(12)5-9(8)13/h3-5H,6,13H2,1-2H3
InChIKeyOHYHKYMRXUDMRM-UHFFFAOYSA-N
MW252.71 g/mol
LogP2.03
Rot. Bonds3

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

5-chloro-2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 79077569) has the molecular formula C11H13ClN4O and a molecular weight of 252.71 g/mol. Its IUPAC name is 5-chloro-2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name5-chloro-2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID79077569
Molecular FormulaC11H13ClN4O
Molecular Weight252.71 g/mol
Exact Mass252.08
IUPAC Name5-chloro-2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCN(C)Cc1noc(-c2ccc(Cl)cc2N)n1
InChIInChI=1S/C11H13ClN4O/c1-16(2)6-10-14-11(17-15-10)8-4-3-7(12)5-9(8)13/h3-5H,6,13H2,1-2H3
InChIKeyOHYHKYMRXUDMRM-UHFFFAOYSA-N
XLogP2.03
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.71
LogP ≤ 52.03
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

2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-chloroaniline
CID 65133912
5-chloro-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
CID 28529083
5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 79078355
4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
CID 107209241
2-amino-6-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136712755
2-bromo-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 79078243
4-chloro-3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 106503397
5-chloro-2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 104788809
4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 79078348
5-chloro-2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702480
5-chloro-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704198
5-chloro-2-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116807852

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 5-chloro-2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline (CID 79077569) is 5-chloro-2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 5-chloro-2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 5-chloro-2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline is CN(C)Cc1noc(-c2ccc(Cl)cc2N)n1.
What is the InChIKey of 5-chloro-2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is OHYHKYMRXUDMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c1-16(2)6-10-14-11(17-15-10)8-4-3-7(12)5-9(8)13/h3-5H,6,13H2,1-2H3.
What are the key properties of 5-chloro-2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline?
5-chloro-2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 252.71 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 79077569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).