3-butoxy-5-methylbenzonitrile

C12H15NO — CID 89108938

IUPAC3-butoxy-5-methylbenzonitrile
SMILESCCCCOc1cc(C)cc(C#N)c1
InChIInChI=1S/C12H15NO/c1-3-4-5-14-12-7-10(2)6-11(8-12)9-13/h6-8H,3-5H2,1-2H3
InChIKeyKATOXGUWYLPJMZ-UHFFFAOYSA-N
MW189.26 g/mol
LogP3.05
Rot. Bonds4

About 3-butoxy-5-methylbenzonitrile

3-butoxy-5-methylbenzonitrile (PubChem CID 89108938) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-butoxy-5-methylbenzonitrile.

Molecular Properties

Compound Name3-butoxy-5-methylbenzonitrile
PubChem CID89108938
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-butoxy-5-methylbenzonitrile
SMILESCCCCOc1cc(C)cc(C#N)c1
InChIInChI=1S/C12H15NO/c1-3-4-5-14-12-7-10(2)6-11(8-12)9-13/h6-8H,3-5H2,1-2H3
InChIKeyKATOXGUWYLPJMZ-UHFFFAOYSA-N
XLogP3.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-3-methoxy-5-methylbenzene
CID 118268625
1-butoxy-3,5-dimethylbenzene;methanamine
CID 142103581
1,3,5-tributoxybenzene
CID 15933337
3-methyl-5-(2,2,2-trifluoroethoxy)benzonitrile
CID 149220906
3-butoxy-5-methylaniline
CID 112648427
4-decoxybenzonitrile
CID 19021371
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691
4-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289689
3-methoxy-5-[3-(methylamino)propoxy]benzonitrile
CID 103568078
4-[3-(3-methylphenoxy)propoxy]benzonitrile
CID 43213922
3-(3-butoxy-2-hydroxypropoxy)-5-methoxybenzonitrile
CID 107263213
3-methyl-5-(trifluoromethoxy)benzonitrile
CID 21412932

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-5-methylbenzonitrile?
The IUPAC name of 3-butoxy-5-methylbenzonitrile (CID 89108938) is 3-butoxy-5-methylbenzonitrile.
What is the SMILES notation for 3-butoxy-5-methylbenzonitrile?
The canonical SMILES for 3-butoxy-5-methylbenzonitrile is CCCCOc1cc(C)cc(C#N)c1.
What is the InChIKey of 3-butoxy-5-methylbenzonitrile?
The InChIKey is KATOXGUWYLPJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-4-5-14-12-7-10(2)6-11(8-12)9-13/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-butoxy-5-methylbenzonitrile?
3-butoxy-5-methylbenzonitrile has a molecular weight of 189.26 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-5-methylbenzonitrile is sourced from PubChem (CID 89108938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).