N',N'-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propane-1,3-diamine

C15H22N4O — CID 662381

IUPACN',N'-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propane-1,3-diamine
SMILESCc1ccc(-c2noc(CNCCCN(C)C)n2)cc1
InChIInChI=1S/C15H22N4O/c1-12-5-7-13(8-6-12)15-17-14(20-18-15)11-16-9-4-10-19(2)3/h5-8,16H,4,9-11H2,1-3H3
InChIKeyXSYCQLKWQNZJBL-UHFFFAOYSA-N
MW274.37 g/mol
LogP2.09
Rot. Bonds7

About N',N'-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propane-1,3-diamine

N',N'-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propane-1,3-diamine (PubChem CID 662381) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is N',N'-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propane-1,3-diamine
PubChem CID662381
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC NameN',N'-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propane-1,3-diamine
SMILESCc1ccc(-c2noc(CNCCCN(C)C)n2)cc1
InChIInChI=1S/C15H22N4O/c1-12-5-7-13(8-6-12)15-17-14(20-18-15)11-16-9-4-10-19(2)3/h5-8,16H,4,9-11H2,1-3H3
InChIKeyXSYCQLKWQNZJBL-UHFFFAOYSA-N
XLogP2.09
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propane-1,3-diamine (CID 662381) is N',N'-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propane-1,3-diamine is Cc1ccc(-c2noc(CNCCCN(C)C)n2)cc1.
What is the InChIKey of N',N'-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propane-1,3-diamine?
The InChIKey is XSYCQLKWQNZJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-12-5-7-13(8-6-12)15-17-14(20-18-15)11-16-9-4-10-19(2)3/h5-8,16H,4,9-11H2,1-3H3.
What are the key properties of N',N'-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propane-1,3-diamine?
N',N'-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propane-1,3-diamine has a molecular weight of 274.37 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propane-1,3-diamine is sourced from PubChem (CID 662381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).