[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine

C13H14BrN3O — CID 55108529

IUPAC[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
SMILESNC(c1nc(Cc2ccc(Br)cc2)no1)C1CC1
InChIInChI=1S/C13H14BrN3O/c14-10-5-1-8(2-6-10)7-11-16-13(18-17-11)12(15)9-3-4-9/h1-2,5-6,9,12H,3-4,7,15H2
InChIKeyCZCIKIMLEQGXBP-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.83
Rot. Bonds4

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

[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine (PubChem CID 55108529) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is [3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine.

Molecular Properties

Compound Name[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
PubChem CID55108529
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
SMILESNC(c1nc(Cc2ccc(Br)cc2)no1)C1CC1
InChIInChI=1S/C13H14BrN3O/c14-10-5-1-8(2-6-10)7-11-16-13(18-17-11)12(15)9-3-4-9/h1-2,5-6,9,12H,3-4,7,15H2
InChIKeyCZCIKIMLEQGXBP-UHFFFAOYSA-N
XLogP2.83
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]cyclobutan-1-amine
CID 53566237
1-(3-Benzyl-1,2,4-oxadiazol-5-yl)ethan-1-amine hydrochloride
CID 71755507
1-[3-(4-Bromophenyl)-1,2,4-oxadiazol-5-yl]ethan-1-amine hydrochloride
CID 71756135
(1R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethan-1-amine
CID 29790844
2-(2-bromophenyl)-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)cyclohexyl]acetamide
CID 71792027
1-[3-(4-Bromophenyl)-1,2,4-oxadiazol-5-yl]ethan-1-amine
CID 23008097
2-(3-bromophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 53569776
Cyclopropyl-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 62695165
1-(3-Benzyl-1,2,4-oxadiazol-5-yl)ethan-1-amine
CID 43110394
1-[3-[(4-Fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 43152237
1-[3-[(4-Fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 43329973
1-[3-[(4-Fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 43329981

Frequently Asked Questions

What is the IUPAC name of [3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine?
The IUPAC name of [3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine (CID 55108529) is [3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine.
What is the SMILES notation for [3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine?
The canonical SMILES for [3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine is NC(c1nc(Cc2ccc(Br)cc2)no1)C1CC1.
What is the InChIKey of [3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine?
The InChIKey is CZCIKIMLEQGXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c14-10-5-1-8(2-6-10)7-11-16-13(18-17-11)12(15)9-3-4-9/h1-2,5-6,9,12H,3-4,7,15H2.
What are the key properties of [3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine?
[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine has a molecular weight of 308.18 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine is sourced from PubChem (CID 55108529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).