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

C14H19BrN4O — CID 106971273

IUPACN-[1-(4-bromophenyl)ethyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)NCc1nnc(NC(C)c2ccc(Br)cc2)o1
InChIInChI=1S/C14H19BrN4O/c1-9(2)16-8-13-18-19-14(20-13)17-10(3)11-4-6-12(15)7-5-11/h4-7,9-10,16H,8H2,1-3H3,(H,17,19)
InChIKeyAHEUFTYHUDXGFI-UHFFFAOYSA-N
MW339.24 g/mol
LogP3.50
Rot. Bonds6

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

N-[1-(4-bromophenyl)ethyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 106971273) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
PubChem CID106971273
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC NameN-[1-(4-bromophenyl)ethyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)NCc1nnc(NC(C)c2ccc(Br)cc2)o1
InChIInChI=1S/C14H19BrN4O/c1-9(2)16-8-13-18-19-14(20-13)17-10(3)11-4-6-12(15)7-5-11/h4-7,9-10,16H,8H2,1-3H3,(H,17,19)
InChIKeyAHEUFTYHUDXGFI-UHFFFAOYSA-N
XLogP3.50
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-bromophenyl)ethyl]-5-methyl-1,3,4-oxadiazol-2-amine
CID 167862956
5-(methylaminomethyl)-N-[1-(4-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazol-2-amine
CID 137343503
5-(ethylaminomethyl)-N-[1-(4-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106970455
N-(5-bromo-2-chlorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106960704
5-[(propan-2-ylamino)methyl]-N-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 106959334
N-(2-bromophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968057
N-(4-bromo-2,6-dimethylphenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106966047
N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106962119
N-[(2-bromophenyl)methyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106971211
N-[1-(4-chlorophenyl)ethyl]-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106970950
N-(1-cyclopentylethyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106961636
N-tert-butyl-2-[[5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-yl]amino]propanamide
CID 106964227

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine (CID 106971273) is N-[1-(4-bromophenyl)ethyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine is CC(C)NCc1nnc(NC(C)c2ccc(Br)cc2)o1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is AHEUFTYHUDXGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O/c1-9(2)16-8-13-18-19-14(20-13)17-10(3)11-4-6-12(15)7-5-11/h4-7,9-10,16H,8H2,1-3H3,(H,17,19).
What are the key properties of N-[1-(4-bromophenyl)ethyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
N-[1-(4-bromophenyl)ethyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 339.24 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106971273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).