N-(4-bromo-2,6-dimethylphenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine

C14H19BrN4O — CID 106966047

IUPACN-(4-bromo-2,6-dimethylphenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
SMILESCc1cc(Br)cc(C)c1Nc1nnc(CNC(C)C)o1
InChIInChI=1S/C14H19BrN4O/c1-8(2)16-7-12-18-19-14(20-12)17-13-9(3)5-11(15)6-10(13)4/h5-6,8,16H,7H2,1-4H3,(H,17,19)
InChIKeyFJMSJCIPVIKSIS-UHFFFAOYSA-N
MW339.24 g/mol
LogP3.69
Rot. Bonds5

About N-(4-bromo-2,6-dimethylphenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine

N-(4-bromo-2,6-dimethylphenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 106966047) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(4-bromo-2,6-dimethylphenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
PubChem CID106966047
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC NameN-(4-bromo-2,6-dimethylphenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
SMILESCc1cc(Br)cc(C)c1Nc1nnc(CNC(C)C)o1
InChIInChI=1S/C14H19BrN4O/c1-8(2)16-7-12-18-19-14(20-12)17-13-9(3)5-11(15)6-10(13)4/h5-6,8,16H,7H2,1-4H3,(H,17,19)
InChIKeyFJMSJCIPVIKSIS-UHFFFAOYSA-N
XLogP3.69
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-bromo-2-chlorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106960704
5-[(2-methylpropylamino)methyl]-N-(2,4,6-trimethylphenyl)-1,3,4-oxadiazol-2-amine
CID 106966187
N-(2-bromophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968057
N-[1-(4-bromophenyl)ethyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106971273
5-[(tert-butylamino)methyl]-N-(2,4,6-trimethylphenyl)-1,3,4-oxadiazol-2-amine
CID 106966186
N-(4-chloro-2-methoxy-5-methylphenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106966366
N-(1,3-benzothiazol-6-yl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 107806819
N-(2-chloro-5-fluorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 107532091
N-[(2-bromophenyl)methyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106971211
N-(4-bromo-3-methylphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106966586
N-(4-bromo-2,6-dichlorophenyl)-5-[(cyclopropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106966987
N-(2,3-difluorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106969724

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine (CID 106966047) is N-(4-bromo-2,6-dimethylphenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(4-bromo-2,6-dimethylphenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine is Cc1cc(Br)cc(C)c1Nc1nnc(CNC(C)C)o1.
What is the InChIKey of N-(4-bromo-2,6-dimethylphenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is FJMSJCIPVIKSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O/c1-8(2)16-7-12-18-19-14(20-12)17-13-9(3)5-11(15)6-10(13)4/h5-6,8,16H,7H2,1-4H3,(H,17,19).
What are the key properties of N-(4-bromo-2,6-dimethylphenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
N-(4-bromo-2,6-dimethylphenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 339.24 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dimethylphenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106966047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).