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

C13H17N3O — CID 104880736

IUPAC(1S)-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC[C@H](N)c1nc(Cc2ccc(C)cc2)no1
InChIInChI=1S/C13H17N3O/c1-3-11(14)13-15-12(16-17-13)8-10-6-4-9(2)5-7-10/h4-7,11H,3,8,14H2,1-2H3/t11-/m0/s1
InChIKeyHWTAMLBISVELKU-NSHDSACASA-N
MW231.30 g/mol
LogP2.38
Rot. Bonds4

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

(1S)-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine (PubChem CID 104880736) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is (1S)-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
PubChem CID104880736
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name(1S)-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC[C@H](N)c1nc(Cc2ccc(C)cc2)no1
InChIInChI=1S/C13H17N3O/c1-3-11(14)13-15-12(16-17-13)8-10-6-4-9(2)5-7-10/h4-7,11H,3,8,14H2,1-2H3/t11-/m0/s1
InChIKeyHWTAMLBISVELKU-NSHDSACASA-N
XLogP2.38
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
The IUPAC name of (1S)-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine (CID 104880736) is (1S)-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine.
What is the SMILES notation for (1S)-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
The canonical SMILES for (1S)-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine is CC[C@H](N)c1nc(Cc2ccc(C)cc2)no1.
What is the InChIKey of (1S)-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
The InChIKey is HWTAMLBISVELKU-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N3O/c1-3-11(14)13-15-12(16-17-13)8-10-6-4-9(2)5-7-10/h4-7,11H,3,8,14H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
(1S)-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine has a molecular weight of 231.30 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine is sourced from PubChem (CID 104880736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).