4-methoxy-3-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile

C13H14N4O2 — CID 106397885

IUPAC4-methoxy-3-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile
SMILESCOc1ccc(C#N)cc1CNCc1noc(C)n1
InChIInChI=1S/C13H14N4O2/c1-9-16-13(17-19-9)8-15-7-11-5-10(6-14)3-4-12(11)18-2/h3-5,15H,7-8H2,1-2H3
InChIKeyBABQTNKZCSTJFG-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.55
Rot. Bonds5

About 4-methoxy-3-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile

4-methoxy-3-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile (PubChem CID 106397885) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 4-methoxy-3-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile
PubChem CID106397885
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name4-methoxy-3-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile
SMILESCOc1ccc(C#N)cc1CNCc1noc(C)n1
InChIInChI=1S/C13H14N4O2/c1-9-16-13(17-19-9)8-15-7-11-5-10(6-14)3-4-12(11)18-2/h3-5,15H,7-8H2,1-2H3
InChIKeyBABQTNKZCSTJFG-UHFFFAOYSA-N
XLogP1.55
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile
CID 106397893
4-methoxy-3-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106416355
4-methoxy-3-[[(3-methyl-4-pyridinyl)methylamino]methyl]benzonitrile
CID 114699786
4-methoxy-3-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzonitrile
CID 114955600
4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
CID 83143462
4-methoxy-3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106399512
4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile
CID 116643677
4-(ethylamino)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
CID 75516760
3-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-methoxybenzonitrile
CID 82937751
4-methoxy-3-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]benzonitrile
CID 106045654
3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile
CID 106133266
1-(2-methoxy-5-methylphenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 54903130

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile?
The IUPAC name of 4-methoxy-3-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile (CID 106397885) is 4-methoxy-3-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-methoxy-3-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile?
The canonical SMILES for 4-methoxy-3-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile is COc1ccc(C#N)cc1CNCc1noc(C)n1.
What is the InChIKey of 4-methoxy-3-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile?
The InChIKey is BABQTNKZCSTJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-9-16-13(17-19-9)8-15-7-11-5-10(6-14)3-4-12(11)18-2/h3-5,15H,7-8H2,1-2H3.
What are the key properties of 4-methoxy-3-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile?
4-methoxy-3-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile has a molecular weight of 258.28 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 106397885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).