N-[3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine

C14H16BrN3O — CID 62139301

IUPACN-[3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine
SMILESBrc1cccc(-c2nnc(CCCNC3CC3)o2)c1
InChIInChI=1S/C14H16BrN3O/c15-11-4-1-3-10(9-11)14-18-17-13(19-14)5-2-8-16-12-6-7-12/h1,3-4,9,12,16H,2,5-8H2
InChIKeyIOQYXSBAODCLLK-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.18
Rot. Bonds6

About N-[3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine

N-[3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine (PubChem CID 62139301) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is N-[3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine.

Molecular Properties

Compound NameN-[3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine
PubChem CID62139301
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC NameN-[3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine
SMILESBrc1cccc(-c2nnc(CCCNC3CC3)o2)c1
InChIInChI=1S/C14H16BrN3O/c15-11-4-1-3-10(9-11)14-18-17-13(19-14)5-2-8-16-12-6-7-12/h1,3-4,9,12,16H,2,5-8H2
InChIKeyIOQYXSBAODCLLK-UHFFFAOYSA-N
XLogP3.18
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine?
The IUPAC name of N-[3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine (CID 62139301) is N-[3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine.
What is the SMILES notation for N-[3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine?
The canonical SMILES for N-[3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine is Brc1cccc(-c2nnc(CCCNC3CC3)o2)c1.
What is the InChIKey of N-[3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine?
The InChIKey is IOQYXSBAODCLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c15-11-4-1-3-10(9-11)14-18-17-13(19-14)5-2-8-16-12-6-7-12/h1,3-4,9,12,16H,2,5-8H2.
What are the key properties of N-[3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine?
N-[3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine has a molecular weight of 322.21 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanamine is sourced from PubChem (CID 62139301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).