3-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride

C14H17BrClN3O3 — CID 119911756

IUPAC3-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
SMILESCN(CCC(=O)O)Cc1nc(Cc2cccc(Br)c2)no1.Cl
InChIInChI=1S/C14H16BrN3O3.ClH/c1-18(6-5-14(19)20)9-13-16-12(17-21-13)8-10-3-2-4-11(15)7-10;/h2-4,7H,5-6,8-9H2,1H3,(H,19,20);1H
InChIKeyJZLOCISLUOKXMH-UHFFFAOYSA-N
MW390.67 g/mol
LogP2.75
Rot. Bonds7

About 3-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride

3-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride (PubChem CID 119911756) has the molecular formula C14H17BrClN3O3 and a molecular weight of 390.67 g/mol. Its IUPAC name is 3-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
PubChem CID119911756
Molecular FormulaC14H17BrClN3O3
Molecular Weight390.67 g/mol
Exact Mass389.01
IUPAC Name3-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
SMILESCN(CCC(=O)O)Cc1nc(Cc2cccc(Br)c2)no1.Cl
InChIInChI=1S/C14H16BrN3O3.ClH/c1-18(6-5-14(19)20)9-13-16-12(17-21-13)8-10-3-2-4-11(15)7-10;/h2-4,7H,5-6,8-9H2,1H3,(H,19,20);1H
InChIKeyJZLOCISLUOKXMH-UHFFFAOYSA-N
XLogP2.75
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.67
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 3-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride (CID 119911756) is 3-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride is CN(CCC(=O)O)Cc1nc(Cc2cccc(Br)c2)no1.Cl.
What is the InChIKey of 3-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride?
The InChIKey is JZLOCISLUOKXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3.ClH/c1-18(6-5-14(19)20)9-13-16-12(17-21-13)8-10-3-2-4-11(15)7-10;/h2-4,7H,5-6,8-9H2,1H3,(H,19,20);1H.
What are the key properties of 3-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride?
3-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride has a molecular weight of 390.67 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119911756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).