N'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpropane-1,3-diamine

C13H17ClN4O — CID 81494113

IUPACN'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpropane-1,3-diamine
SMILESCN(CCCN)Cc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C13H17ClN4O/c1-18(8-4-7-15)9-12-16-13(17-19-12)10-5-2-3-6-11(10)14/h2-3,5-6H,4,7-9,15H2,1H3
InChIKeyKMVOLTVSHZWJFY-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.17
Rot. Bonds6

About N'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpropane-1,3-diamine

N'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpropane-1,3-diamine (PubChem CID 81494113) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is N'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpropane-1,3-diamine
PubChem CID81494113
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC NameN'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpropane-1,3-diamine
SMILESCN(CCCN)Cc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C13H17ClN4O/c1-18(8-4-7-15)9-12-16-13(17-19-12)10-5-2-3-6-11(10)14/h2-3,5-6H,4,7-9,15H2,1H3
InChIKeyKMVOLTVSHZWJFY-UHFFFAOYSA-N
XLogP2.17
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpropane-1,3-diamine (CID 81494113) is N'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpropane-1,3-diamine is CN(CCCN)Cc1nc(-c2ccccc2Cl)no1.
What is the InChIKey of N'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpropane-1,3-diamine?
The InChIKey is KMVOLTVSHZWJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-18(8-4-7-15)9-12-16-13(17-19-12)10-5-2-3-6-11(10)14/h2-3,5-6H,4,7-9,15H2,1H3.
What are the key properties of N'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpropane-1,3-diamine?
N'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpropane-1,3-diamine has a molecular weight of 280.76 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 81494113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).