(1S)-1-[3-[(3,4-dibromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine

C11H11Br2N3O — CID 11792909

IUPAC(1S)-1-[3-[(3,4-dibromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESC[C@H](N)c1nc(Cc2ccc(Br)c(Br)c2)no1
InChIInChI=1S/C11H11Br2N3O/c1-6(14)11-15-10(16-17-11)5-7-2-3-8(12)9(13)4-7/h2-4,6H,5,14H2,1H3/t6-/m0/s1
InChIKeyIWHLLYATDHENMX-LURJTMIESA-N
MW361.04 g/mol
LogP3.21
Rot. Bonds3

About (1S)-1-[3-[(3,4-dibromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine

(1S)-1-[3-[(3,4-dibromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 11792909) has the molecular formula C11H11Br2N3O and a molecular weight of 361.04 g/mol. Its IUPAC name is (1S)-1-[3-[(3,4-dibromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-[(3,4-dibromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID11792909
Molecular FormulaC11H11Br2N3O
Molecular Weight361.04 g/mol
Exact Mass358.93
IUPAC Name(1S)-1-[3-[(3,4-dibromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESC[C@H](N)c1nc(Cc2ccc(Br)c(Br)c2)no1
InChIInChI=1S/C11H11Br2N3O/c1-6(14)11-15-10(16-17-11)5-7-2-3-8(12)9(13)4-7/h2-4,6H,5,14H2,1H3/t6-/m0/s1
InChIKeyIWHLLYATDHENMX-LURJTMIESA-N
XLogP3.21
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.04
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[3-[(3-bromo-4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 10852915
(1R)-1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 93259640
(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 103822484
1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 43470432
1-[3-(thiophen-3-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 130762807
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 55133173
(1R)-1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899404
(1R)-1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 94893179
(1S)-1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904134
3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
CID 63350906
(1R)-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 94458021
1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 63349689

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[(3,4-dibromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of (1S)-1-[3-[(3,4-dibromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine (CID 11792909) is (1S)-1-[3-[(3,4-dibromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for (1S)-1-[3-[(3,4-dibromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for (1S)-1-[3-[(3,4-dibromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine is C[C@H](N)c1nc(Cc2ccc(Br)c(Br)c2)no1.
What is the InChIKey of (1S)-1-[3-[(3,4-dibromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is IWHLLYATDHENMX-LURJTMIESA-N. The full InChI is InChI=1S/C11H11Br2N3O/c1-6(14)11-15-10(16-17-11)5-7-2-3-8(12)9(13)4-7/h2-4,6H,5,14H2,1H3/t6-/m0/s1.
What are the key properties of (1S)-1-[3-[(3,4-dibromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
(1S)-1-[3-[(3,4-dibromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 361.04 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[(3,4-dibromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 11792909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).