2-[3-[3-[(1R)-1-aminoethyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;hydrochloride

C13H18ClN3O2 — CID 70496410

IUPAC2-[3-[3-[(1R)-1-aminoethyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;hydrochloride
SMILESC[C@@H](N)c1cccc(-c2noc(C(C)(C)O)n2)c1.Cl
InChIInChI=1S/C13H17N3O2.ClH/c1-8(14)9-5-4-6-10(7-9)11-15-12(18-16-11)13(2,3)17;/h4-8,17H,14H2,1-3H3;1H/t8-;/m1./s1
InChIKeyXLGSJNIGCDFAOO-DDWIOCJRSA-N
MW283.76 g/mol
LogP2.41
Rot. Bonds3

About 2-[3-[3-[(1R)-1-aminoethyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;hydrochloride

2-[3-[3-[(1R)-1-aminoethyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;hydrochloride (PubChem CID 70496410) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 2-[3-[3-[(1R)-1-aminoethyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name2-[3-[3-[(1R)-1-aminoethyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;hydrochloride
PubChem CID70496410
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name2-[3-[3-[(1R)-1-aminoethyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;hydrochloride
SMILESC[C@@H](N)c1cccc(-c2noc(C(C)(C)O)n2)c1.Cl
InChIInChI=1S/C13H17N3O2.ClH/c1-8(14)9-5-4-6-10(7-9)11-15-12(18-16-11)13(2,3)17;/h4-8,17H,14H2,1-3H3;1H/t8-;/m1./s1
InChIKeyXLGSJNIGCDFAOO-DDWIOCJRSA-N
XLogP2.41
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[3-[(1R)-1-aminoethyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;hydrochloride with MolForge

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Related Compounds

N-[(1R)-1-[3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]-2-pyridin-2-ylpyrimidine-5-carboxamide
CID 52913990
2-[3-(4-fluoro-3-sulfanylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 70639306
(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 162768019
3-[5-[2-(methylamino)propan-2-yl]-1,2,4-oxadiazol-3-yl]phenol
CID 107921186
methyl N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]carbamate
CID 57202777
1,1,1-trifluoro-2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 79797977
3-[5-[(1R)-1-amino-2-methylpropyl]-1,2,4-oxadiazol-3-yl]phenol
CID 96810008
(3S)-1-[2-(methylamino)-2-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrrolidin-3-ol
CID 153135594
2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 61264368
2-[3-[2-bromo-6-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 167941152
2,3-dimethyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65261765
3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90464045

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(1R)-1-aminoethyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;hydrochloride?
The IUPAC name of 2-[3-[3-[(1R)-1-aminoethyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;hydrochloride (CID 70496410) is 2-[3-[3-[(1R)-1-aminoethyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;hydrochloride.
What is the SMILES notation for 2-[3-[3-[(1R)-1-aminoethyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;hydrochloride?
The canonical SMILES for 2-[3-[3-[(1R)-1-aminoethyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;hydrochloride is C[C@@H](N)c1cccc(-c2noc(C(C)(C)O)n2)c1.Cl.
What is the InChIKey of 2-[3-[3-[(1R)-1-aminoethyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;hydrochloride?
The InChIKey is XLGSJNIGCDFAOO-DDWIOCJRSA-N. The full InChI is InChI=1S/C13H17N3O2.ClH/c1-8(14)9-5-4-6-10(7-9)11-15-12(18-16-11)13(2,3)17;/h4-8,17H,14H2,1-3H3;1H/t8-;/m1./s1.
What are the key properties of 2-[3-[3-[(1R)-1-aminoethyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;hydrochloride?
2-[3-[3-[(1R)-1-aminoethyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;hydrochloride has a molecular weight of 283.76 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(1R)-1-aminoethyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-ol;hydrochloride is sourced from PubChem (CID 70496410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).