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

C14H17BrClN3O3 — CID 119913158

IUPAC2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)Cc1nc(Cc2cccc(Br)c2)no1.Cl
InChIInChI=1S/C14H16BrN3O3.ClH/c1-9(14(19)20)18(2)8-13-16-12(17-21-13)7-10-4-3-5-11(15)6-10;/h3-6,9H,7-8H2,1-2H3,(H,19,20);1H
InChIKeyLHYZMQGNRIVSCE-UHFFFAOYSA-N
MW390.67 g/mol
LogP2.75
Rot. Bonds6

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

2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride (PubChem CID 119913158) has the molecular formula C14H17BrClN3O3 and a molecular weight of 390.67 g/mol. Its IUPAC name is 2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
PubChem CID119913158
Molecular FormulaC14H17BrClN3O3
Molecular Weight390.67 g/mol
Exact Mass389.01
IUPAC Name2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)Cc1nc(Cc2cccc(Br)c2)no1.Cl
InChIInChI=1S/C14H16BrN3O3.ClH/c1-9(14(19)20)18(2)8-13-16-12(17-21-13)7-10-4-3-5-11(15)6-10;/h3-6,9H,7-8H2,1-2H3,(H,19,20);1H
InChIKeyLHYZMQGNRIVSCE-UHFFFAOYSA-N
XLogP2.75
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]propanoic acid;hydrochloride
CID 119912606
3-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119911756
2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]propanoic acid
CID 62637255
N-[2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]methanesulfonamide
CID 86947261
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344195
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
CID 63346227
N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 54924642
2-[methyl-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]amino]propanoic acid
CID 62637246
1-amino-3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66003567
1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909094
3-[(3-bromophenyl)methyl]-5-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole
CID 91644382
2-[(3,5-dibromophenyl)methyl-methylamino]propanoic acid
CID 122036879

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride (CID 119913158) is 2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride is CC(C(=O)O)N(C)Cc1nc(Cc2cccc(Br)c2)no1.Cl.
What is the InChIKey of 2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride?
The InChIKey is LHYZMQGNRIVSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3.ClH/c1-9(14(19)20)18(2)8-13-16-12(17-21-13)7-10-4-3-5-11(15)6-10;/h3-6,9H,7-8H2,1-2H3,(H,19,20);1H.
What are the key properties of 2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride?
2-[[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, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119913158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).