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

C13H14N4O2 — CID 106399512

IUPAC4-methoxy-3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
SMILESCOc1ccc(C#N)cc1CNCCc1ncno1
InChIInChI=1S/C13H14N4O2/c1-18-12-3-2-10(7-14)6-11(12)8-15-5-4-13-16-9-17-19-13/h2-3,6,9,15H,4-5,8H2,1H3
InChIKeyJWHIHAKFRRMDFY-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.28
Rot. Bonds6

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

4-methoxy-3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile (PubChem CID 106399512) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 4-methoxy-3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
PubChem CID106399512
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name4-methoxy-3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
SMILESCOc1ccc(C#N)cc1CNCCc1ncno1
InChIInChI=1S/C13H14N4O2/c1-18-12-3-2-10(7-14)6-11(12)8-15-5-4-13-16-9-17-19-13/h2-3,6,9,15H,4-5,8H2,1H3
InChIKeyJWHIHAKFRRMDFY-UHFFFAOYSA-N
XLogP1.28
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106416355
4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile
CID 116643677
4-methoxy-3-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile
CID 106397885
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103744587
4-methoxy-3-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]benzonitrile
CID 106045654
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103744520
4-methoxy-3-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzonitrile
CID 114955600
methyl 2-[2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetate
CID 106400053
4-methoxy-3-[[(3-methyl-4-pyridinyl)methylamino]methyl]benzonitrile
CID 114699786
4-nitro-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 104858349
4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
CID 83143462
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103744723

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 4-methoxy-3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile (CID 106399512) is 4-methoxy-3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 4-methoxy-3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 4-methoxy-3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile is COc1ccc(C#N)cc1CNCCc1ncno1.
What is the InChIKey of 4-methoxy-3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile?
The InChIKey is JWHIHAKFRRMDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-18-12-3-2-10(7-14)6-11(12)8-15-5-4-13-16-9-17-19-13/h2-3,6,9,15H,4-5,8H2,1H3.
What are the key properties of 4-methoxy-3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile?
4-methoxy-3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile has a molecular weight of 258.28 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 106399512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).