1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine

C12H15BrN4O — CID 104635360

IUPAC1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CC(N)c1noc(-c2cccc(Br)c2)n1
InChIInChI=1S/C12H15BrN4O/c1-17(2)7-10(14)11-15-12(18-16-11)8-4-3-5-9(13)6-8/h3-6,10H,7,14H2,1-2H3
InChIKeyVYRILOKEQIKRJC-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.06
Rot. Bonds4

About 1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine

1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 104635360) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is 1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound Name1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID104635360
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC Name1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CC(N)c1noc(-c2cccc(Br)c2)n1
InChIInChI=1S/C12H15BrN4O/c1-17(2)7-10(14)11-15-12(18-16-11)8-4-3-5-9(13)6-8/h3-6,10H,7,14H2,1-2H3
InChIKeyVYRILOKEQIKRJC-UHFFFAOYSA-N
XLogP2.06
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(3,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 107974503
N',N'-dimethyl-1-[5-(3-propoxyphenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635367
1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634751
1-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 104635074
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 104635299
1-[5-(5-bromothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 114021757
5-(3-bromophenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095340
[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-cyclopropylmethanamine
CID 61325038
1-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 104635206
N',N'-diethyl-1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635435
N',N'-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635213
N',N'-dimethyl-1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635334

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of 1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine (CID 104635360) is 1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for 1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for 1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine is CN(C)CC(N)c1noc(-c2cccc(Br)c2)n1.
What is the InChIKey of 1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is VYRILOKEQIKRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-17(2)7-10(14)11-15-12(18-16-11)8-4-3-5-9(13)6-8/h3-6,10H,7,14H2,1-2H3.
What are the key properties of 1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine?
1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 311.18 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 104635360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).