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

C12H14ClN3O — CID 3403385

IUPACN-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C12H14ClN3O/c1-8(2)14-7-11-15-16-12(17-11)9-3-5-10(13)6-4-9/h3-6,8,14H,7H2,1-2H3
InChIKeyXAUJKMDBSWUKHM-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.89
Rot. Bonds4

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

N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine (PubChem CID 3403385) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
PubChem CID3403385
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC NameN-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C12H14ClN3O/c1-8(2)14-7-11-15-16-12(17-11)9-3-5-10(13)6-4-9/h3-6,8,14H,7H2,1-2H3
InChIKeyXAUJKMDBSWUKHM-UHFFFAOYSA-N
XLogP2.89
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine (CID 3403385) is N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine is CC(C)NCc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The InChIKey is XAUJKMDBSWUKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-8(2)14-7-11-15-16-12(17-11)9-3-5-10(13)6-4-9/h3-6,8,14H,7H2,1-2H3.
What are the key properties of N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 251.72 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 3403385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).