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

C13H17N3O — CID 84596433

IUPACN-[(3-methylphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazol-2-amine
SMILESCc1cccc(CNc2nnc(C(C)C)o2)c1
InChIInChI=1S/C13H17N3O/c1-9(2)12-15-16-13(17-12)14-8-11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3,(H,14,16)
InChIKeyJHMDMMLZCPDBEA-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.11
Rot. Bonds4

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

N-[(3-methylphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazol-2-amine (PubChem CID 84596433) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazol-2-amine
PubChem CID84596433
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-[(3-methylphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazol-2-amine
SMILESCc1cccc(CNc2nnc(C(C)C)o2)c1
InChIInChI=1S/C13H17N3O/c1-9(2)12-15-16-13(17-12)14-8-11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3,(H,14,16)
InChIKeyJHMDMMLZCPDBEA-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[(3-methylphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazol-2-amine (CID 84596433) is N-[(3-methylphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[(3-methylphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazol-2-amine is Cc1cccc(CNc2nnc(C(C)C)o2)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazol-2-amine?
The InChIKey is JHMDMMLZCPDBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9(2)12-15-16-13(17-12)14-8-11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3,(H,14,16).
What are the key properties of N-[(3-methylphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazol-2-amine?
N-[(3-methylphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazol-2-amine has a molecular weight of 231.30 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-5-propan-2-yl-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 84596433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).