3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile

C16H18N2O2 — CID 14981815

IUPAC3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile
SMILESCc1cc(CCCOc2c(C)cc(C#N)cc2C)on1
InChIInChI=1S/C16H18N2O2/c1-11-7-14(10-17)8-12(2)16(11)19-6-4-5-15-9-13(3)18-20-15/h7-9H,4-6H2,1-3H3
InChIKeyNTPDIYPZAUXUOM-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.48
Rot. Bonds5

About 3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile

3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile (PubChem CID 14981815) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile
PubChem CID14981815
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile
SMILESCc1cc(CCCOc2c(C)cc(C#N)cc2C)on1
InChIInChI=1S/C16H18N2O2/c1-11-7-14(10-17)8-12(2)16(11)19-6-4-5-15-9-13(3)18-20-15/h7-9H,4-6H2,1-3H3
InChIKeyNTPDIYPZAUXUOM-UHFFFAOYSA-N
XLogP3.48
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[5-(hydroxymethyl)furan-2-yl]propoxy]-3,5-dimethylbenzonitrile
CID 22915369
5-[3-[4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole
CID 155551419
3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]benzonitrile
CID 22103403
1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-propoxymethanimine
CID 87905239
3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(fluoromethyl)-1,2,4-oxadiazole
CID 10472731
5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole
CID 10406391
3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(methoxymethyl)-1,2,4-oxadiazole
CID 5273034
5-[5-[2,6-dimethyl-4-(5-methylfuran-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
CID 15954765
1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-(2,2,2-trifluoroethoxy)methanimine
CID 5273213
(E)-1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-(2,2,2-trifluoroethoxy)methanimine
CID 11820920
lithium 5-[5-(2,6-dichlorobenzene-4-id-1-yl)oxypentyl]-3-methyl-1,2-oxazole
CID 10313912
4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile
CID 103867927

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile?
The IUPAC name of 3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile (CID 14981815) is 3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile?
The canonical SMILES for 3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile is Cc1cc(CCCOc2c(C)cc(C#N)cc2C)on1.
What is the InChIKey of 3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile?
The InChIKey is NTPDIYPZAUXUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-7-14(10-17)8-12(2)16(11)19-6-4-5-15-9-13(3)18-20-15/h7-9H,4-6H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile?
3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile has a molecular weight of 270.33 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile is sourced from PubChem (CID 14981815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).