6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine

C15H20BrN3O — CID 43329934

IUPAC6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine
SMILESNCCCCCCc1nc(Cc2ccc(Br)cc2)no1
InChIInChI=1S/C15H20BrN3O/c16-13-8-6-12(7-9-13)11-14-18-15(20-19-14)5-3-1-2-4-10-17/h6-9H,1-5,10-11,17H2
InChIKeyLWYXYLCSZDVTMT-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.48
Rot. Bonds8

About 6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine

6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine (PubChem CID 43329934) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is 6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine.

Molecular Properties

Compound Name6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine
PubChem CID43329934
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine
SMILESNCCCCCCc1nc(Cc2ccc(Br)cc2)no1
InChIInChI=1S/C15H20BrN3O/c16-13-8-6-12(7-9-13)11-14-18-15(20-19-14)5-3-1-2-4-10-17/h6-9H,1-5,10-11,17H2
InChIKeyLWYXYLCSZDVTMT-UHFFFAOYSA-N
XLogP3.48
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.48
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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Related Compounds

6-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 66039208
2-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 61335873
4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 62048503
3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole
CID 56648292
3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81072267
2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 62330251
6-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 43452603
5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 62694108
10-(4-bromophenyl)decan-1-amine
CID 70564089
5-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 63637029
3-[(4-bromophenyl)methyl]-5-methyl-1,2,4-oxadiazole
CID 23404141
5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 63890830

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine?
The IUPAC name of 6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine (CID 43329934) is 6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine.
What is the SMILES notation for 6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine?
The canonical SMILES for 6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine is NCCCCCCc1nc(Cc2ccc(Br)cc2)no1.
What is the InChIKey of 6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine?
The InChIKey is LWYXYLCSZDVTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c16-13-8-6-12(7-9-13)11-14-18-15(20-19-14)5-3-1-2-4-10-17/h6-9H,1-5,10-11,17H2.
What are the key properties of 6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine?
6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine has a molecular weight of 338.25 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine is sourced from PubChem (CID 43329934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).