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

C13H17N3O — CID 957364

IUPACN-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
SMILESCc1ccc(-c2noc(CNC(C)C)n2)cc1
InChIInChI=1S/C13H17N3O/c1-9(2)14-8-12-15-13(16-17-12)11-6-4-10(3)5-7-11/h4-7,9,14H,8H2,1-3H3
InChIKeyXQOSNFJUNZPHAW-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.54
Rot. Bonds4

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

N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine (PubChem CID 957364) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
PubChem CID957364
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
SMILESCc1ccc(-c2noc(CNC(C)C)n2)cc1
InChIInChI=1S/C13H17N3O/c1-9(2)14-8-12-15-13(16-17-12)11-6-4-10(3)5-7-11/h4-7,9,14H,8H2,1-3H3
InChIKeyXQOSNFJUNZPHAW-UHFFFAOYSA-N
XLogP2.54
TPSA50.95 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 ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 13738
CID 13738
CID 30949
CID 30949
CID 98806
CID 98806
CID 50994059
CID 50994059
CID 2231342
CID 2231342
CID 270750
CID 270750
CID 3160344
CID 3160344
CID 16189803
CID 16189803
CID 16189892
CID 16189892
CID 16190446
CID 16190446
CID 23723829
CID 23723829
CID 71661218
CID 71661218

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine (CID 957364) is N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine is Cc1ccc(-c2noc(CNC(C)C)n2)cc1.
What is the InChIKey of N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine?
The InChIKey is XQOSNFJUNZPHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9(2)14-8-12-15-13(16-17-12)11-6-4-10(3)5-7-11/h4-7,9,14H,8H2,1-3H3.
What are the key properties of N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine?
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine has a molecular weight of 231.30 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine is sourced from PubChem (CID 957364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).