5-(1-aminoethyl)-N-(4-bromo-2,3-dichlorophenyl)-1,3,4-oxadiazol-2-amine

C10H9BrCl2N4O — CID 107795977

IUPAC5-(1-aminoethyl)-N-(4-bromo-2,3-dichlorophenyl)-1,3,4-oxadiazol-2-amine
SMILESCC(N)c1nnc(Nc2ccc(Br)c(Cl)c2Cl)o1
InChIInChI=1S/C10H9BrCl2N4O/c1-4(14)9-16-17-10(18-9)15-6-3-2-5(11)7(12)8(6)13/h2-4H,14H2,1H3,(H,15,17)
InChIKeyXPABKXVGNMXROK-UHFFFAOYSA-N
MW352.02 g/mol
LogP3.90
Rot. Bonds3

About 5-(1-aminoethyl)-N-(4-bromo-2,3-dichlorophenyl)-1,3,4-oxadiazol-2-amine

5-(1-aminoethyl)-N-(4-bromo-2,3-dichlorophenyl)-1,3,4-oxadiazol-2-amine (PubChem CID 107795977) has the molecular formula C10H9BrCl2N4O and a molecular weight of 352.02 g/mol. Its IUPAC name is 5-(1-aminoethyl)-N-(4-bromo-2,3-dichlorophenyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(1-aminoethyl)-N-(4-bromo-2,3-dichlorophenyl)-1,3,4-oxadiazol-2-amine
PubChem CID107795977
Molecular FormulaC10H9BrCl2N4O
Molecular Weight352.02 g/mol
Exact Mass349.93
IUPAC Name5-(1-aminoethyl)-N-(4-bromo-2,3-dichlorophenyl)-1,3,4-oxadiazol-2-amine
SMILESCC(N)c1nnc(Nc2ccc(Br)c(Cl)c2Cl)o1
InChIInChI=1S/C10H9BrCl2N4O/c1-4(14)9-16-17-10(18-9)15-6-3-2-5(11)7(12)8(6)13/h2-4H,14H2,1H3,(H,15,17)
InChIKeyXPABKXVGNMXROK-UHFFFAOYSA-N
XLogP3.90
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.02
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-(1-aminoethyl)-N-(2-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-amine
CID 106967337
N-(4-bromo-2-chlorophenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956558
5-(1-aminoethyl)-N-phenyl-1,3,4-oxadiazol-2-amine
CID 103846511
N-(2-bromo-5-methylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106958341
5-(1-aminoethyl)-N-(3-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 106969926
5-(1-aminoethyl)-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 106967977
N-(4-bromo-2-fluorophenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106959002
N-(2-bromo-4-chlorophenyl)-5-[1-(ethylamino)ethyl]-1,3,4-oxadiazol-2-amine
CID 106963424
5-(1-aminoethyl)-N-[2-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-amine
CID 106968528
4-[[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]amino]benzenesulfonamide
CID 106966865
5-(1-chloroethyl)-N-(2-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-amine
CID 107605220
1-(5-chloro-1,3,4-oxadiazol-2-yl)ethanamine
CID 84649192

Frequently Asked Questions

What is the IUPAC name of 5-(1-aminoethyl)-N-(4-bromo-2,3-dichlorophenyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(1-aminoethyl)-N-(4-bromo-2,3-dichlorophenyl)-1,3,4-oxadiazol-2-amine (CID 107795977) is 5-(1-aminoethyl)-N-(4-bromo-2,3-dichlorophenyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(1-aminoethyl)-N-(4-bromo-2,3-dichlorophenyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(1-aminoethyl)-N-(4-bromo-2,3-dichlorophenyl)-1,3,4-oxadiazol-2-amine is CC(N)c1nnc(Nc2ccc(Br)c(Cl)c2Cl)o1.
What is the InChIKey of 5-(1-aminoethyl)-N-(4-bromo-2,3-dichlorophenyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is XPABKXVGNMXROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrCl2N4O/c1-4(14)9-16-17-10(18-9)15-6-3-2-5(11)7(12)8(6)13/h2-4H,14H2,1H3,(H,15,17).
What are the key properties of 5-(1-aminoethyl)-N-(4-bromo-2,3-dichlorophenyl)-1,3,4-oxadiazol-2-amine?
5-(1-aminoethyl)-N-(4-bromo-2,3-dichlorophenyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 352.02 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminoethyl)-N-(4-bromo-2,3-dichlorophenyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 107795977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).