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

C13H17BrN4O — CID 106971211

IUPACN-[(2-bromophenyl)methyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)NCc1nnc(NCc2ccccc2Br)o1
InChIInChI=1S/C13H17BrN4O/c1-9(2)15-8-12-17-18-13(19-12)16-7-10-5-3-4-6-11(10)14/h3-6,9,15H,7-8H2,1-2H3,(H,16,18)
InChIKeyVAXRYCWOPBYJTM-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.94
Rot. Bonds6

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

N-[(2-bromophenyl)methyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 106971211) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
PubChem CID106971211
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC NameN-[(2-bromophenyl)methyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)NCc1nnc(NCc2ccccc2Br)o1
InChIInChI=1S/C13H17BrN4O/c1-9(2)15-8-12-17-18-13(19-12)16-7-10-5-3-4-6-11(10)14/h3-6,9,15H,7-8H2,1-2H3,(H,16,18)
InChIKeyVAXRYCWOPBYJTM-UHFFFAOYSA-N
XLogP2.94
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-bromophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968057
N-[(2-bromophenyl)methyl]propan-2-amine
CID 11988160
N-[(2-bromophenyl)methyl]propan-2-amine chloride
CID 19629100
5-[(propan-2-ylamino)methyl]-N-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 106959334
N-[1-(4-bromophenyl)ethyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106971273
N-[(2-fluorophenyl)methyl]-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968171
5-[(propan-2-ylamino)methyl]-N-(2-pyridin-4-ylethyl)-1,3,4-oxadiazol-2-amine
CID 106969559
N-(2-methylsulfanylpropyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106964866
N-[[5-[(2-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62139060
5-[(tert-butylamino)methyl]-N-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 106968170
N-(4-bromo-2,6-dimethylphenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106966047
N-(5-bromo-2-chlorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106960704

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[(2-bromophenyl)methyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine (CID 106971211) is N-[(2-bromophenyl)methyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[(2-bromophenyl)methyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine is CC(C)NCc1nnc(NCc2ccccc2Br)o1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is VAXRYCWOPBYJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-9(2)15-8-12-17-18-13(19-12)16-7-10-5-3-4-6-11(10)14/h3-6,9,15H,7-8H2,1-2H3,(H,16,18).
What are the key properties of N-[(2-bromophenyl)methyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
N-[(2-bromophenyl)methyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 325.21 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106971211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).