(1S,2R)-1-amino-1-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol

C13H17N3O2 — CID 104965432

IUPAC(1S,2R)-1-amino-1-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
SMILESCc1cccc(Cc2noc([C@@H](N)[C@@H](C)O)n2)c1
InChIInChI=1S/C13H17N3O2/c1-8-4-3-5-10(6-8)7-11-15-13(18-16-11)12(14)9(2)17/h3-6,9,12,17H,7,14H2,1-2H3/t9-,12+/m1/s1
InChIKeyNPPODDFPTIPBFK-SKDRFNHKSA-N
MW247.30 g/mol
LogP1.35
Rot. Bonds4

About (1S,2R)-1-amino-1-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol

(1S,2R)-1-amino-1-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol (PubChem CID 104965432) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
PubChem CID104965432
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(1S,2R)-1-amino-1-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
SMILESCc1cccc(Cc2noc([C@@H](N)[C@@H](C)O)n2)c1
InChIInChI=1S/C13H17N3O2/c1-8-4-3-5-10(6-8)7-11-15-13(18-16-11)12(14)9(2)17/h3-6,9,12,17H,7,14H2,1-2H3/t9-,12+/m1/s1
InChIKeyNPPODDFPTIPBFK-SKDRFNHKSA-N
XLogP1.35
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540050
4-methyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63345504
N,4-dimethyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63351247
4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentanenitrile
CID 106524258
2-methoxy-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 114144520
1-amino-1-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 61496533
3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 63351206
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 55133173
(1R)-1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 94893179
1-amino-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 66094224
(2S)-2-amino-2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 93244209
(2R)-2-amino-2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 104915640

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol (CID 104965432) is (1S,2R)-1-amino-1-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol is Cc1cccc(Cc2noc([C@@H](N)[C@@H](C)O)n2)c1.
What is the InChIKey of (1S,2R)-1-amino-1-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol?
The InChIKey is NPPODDFPTIPBFK-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-8-4-3-5-10(6-8)7-11-15-13(18-16-11)12(14)9(2)17/h3-6,9,12,17H,7,14H2,1-2H3/t9-,12+/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol?
(1S,2R)-1-amino-1-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol has a molecular weight of 247.30 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol is sourced from PubChem (CID 104965432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).