N-(2-bromophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine

C12H15BrN4O — CID 106968057

IUPACN-(2-bromophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)NCc1nnc(Nc2ccccc2Br)o1
InChIInChI=1S/C12H15BrN4O/c1-8(2)14-7-11-16-17-12(18-11)15-10-6-4-3-5-9(10)13/h3-6,8,14H,7H2,1-2H3,(H,15,17)
InChIKeyYYRMEJMMJKKGBC-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.07
Rot. Bonds5

About N-(2-bromophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine

N-(2-bromophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 106968057) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is N-(2-bromophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(2-bromophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
PubChem CID106968057
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC NameN-(2-bromophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)NCc1nnc(Nc2ccccc2Br)o1
InChIInChI=1S/C12H15BrN4O/c1-8(2)14-7-11-16-17-12(18-11)15-10-6-4-3-5-9(10)13/h3-6,8,14H,7H2,1-2H3,(H,15,17)
InChIKeyYYRMEJMMJKKGBC-UHFFFAOYSA-N
XLogP3.07
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(2-bromophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine (CID 106968057) is N-(2-bromophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(2-bromophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(2-bromophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine is CC(C)NCc1nnc(Nc2ccccc2Br)o1.
What is the InChIKey of N-(2-bromophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is YYRMEJMMJKKGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-8(2)14-7-11-16-17-12(18-11)15-10-6-4-3-5-9(10)13/h3-6,8,14H,7H2,1-2H3,(H,15,17).
What are the key properties of N-(2-bromophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
N-(2-bromophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 311.18 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106968057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).