4-(3-methoxy-3-methylbutoxy)-2-methylbenzonitrile

C14H19NO2 — CID 106665624

IUPAC4-(3-methoxy-3-methylbutoxy)-2-methylbenzonitrile
SMILESCOC(C)(C)CCOc1ccc(C#N)c(C)c1
InChIInChI=1S/C14H19NO2/c1-11-9-13(6-5-12(11)10-15)17-8-7-14(2,3)16-4/h5-6,9H,7-8H2,1-4H3
InChIKeyPMEQBNXYRDZGGS-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.06
Rot. Bonds5

About 4-(3-methoxy-3-methylbutoxy)-2-methylbenzonitrile

4-(3-methoxy-3-methylbutoxy)-2-methylbenzonitrile (PubChem CID 106665624) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-(3-methoxy-3-methylbutoxy)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(3-methoxy-3-methylbutoxy)-2-methylbenzonitrile
PubChem CID106665624
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name4-(3-methoxy-3-methylbutoxy)-2-methylbenzonitrile
SMILESCOC(C)(C)CCOc1ccc(C#N)c(C)c1
InChIInChI=1S/C14H19NO2/c1-11-9-13(6-5-12(11)10-15)17-8-7-14(2,3)16-4/h5-6,9H,7-8H2,1-4H3
InChIKeyPMEQBNXYRDZGGS-UHFFFAOYSA-N
XLogP3.06
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,3-dimethylbutoxy)-2-methylbenzonitrile
CID 81282280
1-(3-chloroprop-1-ynyl)-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene
CID 103036208
1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene
CID 103033816
4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile
CID 104561582
[4-(3-methoxy-3-methylbutoxy)-2-methylphenyl]boronic acid
CID 103034423
2-methyl-4-(2-methylpropoxy)benzonitrile
CID 80502714
2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 81281553
2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile
CID 102674649
1-chloro-4-(3-methoxy-3-methylbutoxy)benzene
CID 102974966
3-(3-methoxy-3-methylbutoxy)phenol
CID 59527181
4-[(3-bromophenyl)methoxy]-2-methylbenzonitrile
CID 82825564
3-chloro-2-(3-methoxy-3-methylbutoxy)pyridine-4-carbonitrile
CID 107059221

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-3-methylbutoxy)-2-methylbenzonitrile?
The IUPAC name of 4-(3-methoxy-3-methylbutoxy)-2-methylbenzonitrile (CID 106665624) is 4-(3-methoxy-3-methylbutoxy)-2-methylbenzonitrile.
What is the SMILES notation for 4-(3-methoxy-3-methylbutoxy)-2-methylbenzonitrile?
The canonical SMILES for 4-(3-methoxy-3-methylbutoxy)-2-methylbenzonitrile is COC(C)(C)CCOc1ccc(C#N)c(C)c1.
What is the InChIKey of 4-(3-methoxy-3-methylbutoxy)-2-methylbenzonitrile?
The InChIKey is PMEQBNXYRDZGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-11-9-13(6-5-12(11)10-15)17-8-7-14(2,3)16-4/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 4-(3-methoxy-3-methylbutoxy)-2-methylbenzonitrile?
4-(3-methoxy-3-methylbutoxy)-2-methylbenzonitrile has a molecular weight of 233.31 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-3-methylbutoxy)-2-methylbenzonitrile is sourced from PubChem (CID 106665624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).