N-(3-bromo-5-methoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine

C12H15BrN4O2 — CID 106963987

IUPACN-(3-bromo-5-methoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine
SMILESCNC(C)c1nnc(Nc2cc(Br)cc(OC)c2)o1
InChIInChI=1S/C12H15BrN4O2/c1-7(14-2)11-16-17-12(19-11)15-9-4-8(13)5-10(6-9)18-3/h4-7,14H,1-3H3,(H,15,17)
InChIKeyNKQDNSBSWZVTME-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.86
Rot. Bonds5

About N-(3-bromo-5-methoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine

N-(3-bromo-5-methoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine (PubChem CID 106963987) has the molecular formula C12H15BrN4O2 and a molecular weight of 327.18 g/mol. Its IUPAC name is N-(3-bromo-5-methoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(3-bromo-5-methoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine
PubChem CID106963987
Molecular FormulaC12H15BrN4O2
Molecular Weight327.18 g/mol
Exact Mass326.04
IUPAC NameN-(3-bromo-5-methoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine
SMILESCNC(C)c1nnc(Nc2cc(Br)cc(OC)c2)o1
InChIInChI=1S/C12H15BrN4O2/c1-7(14-2)11-16-17-12(19-11)15-9-4-8(13)5-10(6-9)18-3/h4-7,14H,1-3H3,(H,15,17)
InChIKeyNKQDNSBSWZVTME-UHFFFAOYSA-N
XLogP2.86
TPSA72.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(3-bromo-5-methoxyphenyl)-1,3,4-oxadiazole-2,5-diamine
CID 103437248
N-(3,5-dimethoxyphenyl)-5-[1-(ethylamino)ethyl]-1,3,4-oxadiazol-2-amine
CID 106966631
N-(2,6-dibromo-4-methylphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine
CID 106966965
5-[1-(methylamino)ethyl]-N-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-amine
CID 106966724
N-(4-chloro-2,5-dimethoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine
CID 106966463
5-[1-(methylamino)ethyl]-N-thiophen-3-yl-1,3,4-oxadiazol-2-amine
CID 106962724
N-(4-chloro-3-fluorophenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine
CID 106959404
N-(3-ethylphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine
CID 106968322
1-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 115370032
N-(2,5-difluoro-4-methylphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine
CID 106967362
N-tert-butyl-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine
CID 106967549
3-bromo-N-[1-(4-bromophenyl)ethyl]-5-methoxyaniline
CID 82858148

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-methoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(3-bromo-5-methoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine (CID 106963987) is N-(3-bromo-5-methoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(3-bromo-5-methoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(3-bromo-5-methoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine is CNC(C)c1nnc(Nc2cc(Br)cc(OC)c2)o1.
What is the InChIKey of N-(3-bromo-5-methoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is NKQDNSBSWZVTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2/c1-7(14-2)11-16-17-12(19-11)15-9-4-8(13)5-10(6-9)18-3/h4-7,14H,1-3H3,(H,15,17).
What are the key properties of N-(3-bromo-5-methoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine?
N-(3-bromo-5-methoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 327.18 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-methoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106963987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).