3-ethyl-2-methoxy-6-propan-2-ylbenzonitrile

C13H17NO — CID 117291786

IUPAC3-ethyl-2-methoxy-6-propan-2-ylbenzonitrile
SMILESCCc1ccc(C(C)C)c(C#N)c1OC
InChIInChI=1S/C13H17NO/c1-5-10-6-7-11(9(2)3)12(8-14)13(10)15-4/h6-7,9H,5H2,1-4H3
InChIKeyVKQBIPUCPCDBHH-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.25
Rot. Bonds3

About 3-ethyl-2-methoxy-6-propan-2-ylbenzonitrile

3-ethyl-2-methoxy-6-propan-2-ylbenzonitrile (PubChem CID 117291786) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 3-ethyl-2-methoxy-6-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name3-ethyl-2-methoxy-6-propan-2-ylbenzonitrile
PubChem CID117291786
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name3-ethyl-2-methoxy-6-propan-2-ylbenzonitrile
SMILESCCc1ccc(C(C)C)c(C#N)c1OC
InChIInChI=1S/C13H17NO/c1-5-10-6-7-11(9(2)3)12(8-14)13(10)15-4/h6-7,9H,5H2,1-4H3
InChIKeyVKQBIPUCPCDBHH-UHFFFAOYSA-N
XLogP3.25
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-ethyl-2-methoxy-6-propan-2-ylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-ethyl-2-methoxy-6-propan-2-ylphenyl)ethanol
CID 117318734
1-ethyl-2-methoxy-4-propan-2-yl-3-(trifluoromethyl)benzene
CID 176934964
3-acetyl-6-ethyl-2-methoxybenzonitrile
CID 131616316
2-methoxy-6-propan-2-ylbenzonitrile
CID 59589303
1-[(3-ethyl-2-methoxy-6-propan-2-ylphenyl)methyl]cyclopropan-1-ol
CID 117374425
3-cyano-4-ethyl-2-methoxybenzoic acid
CID 131530272
2-(3-ethyl-4-methoxy-5-propan-2-ylphenyl)acetonitrile
CID 84785533
3-amino-1-(3-ethyl-2-methoxy-6-propan-2-ylphenyl)propan-1-one
CID 117377360
3-cyclopropyl-3-(3-ethyl-2-methoxy-6-propan-2-ylphenyl)propanoic acid
CID 117469299
[1-(3-ethyl-2-methoxy-6-propan-2-ylphenyl)cyclobutyl]methanamine
CID 117408717
ethyl 2-(3-cyano-2-methoxy-4-methylphenyl)acetate
CID 134633002
4-(3-ethyl-2-methoxy-6-propan-2-ylphenyl)-1,2-oxazol-5-amine
CID 117405284

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methoxy-6-propan-2-ylbenzonitrile?
The IUPAC name of 3-ethyl-2-methoxy-6-propan-2-ylbenzonitrile (CID 117291786) is 3-ethyl-2-methoxy-6-propan-2-ylbenzonitrile.
What is the SMILES notation for 3-ethyl-2-methoxy-6-propan-2-ylbenzonitrile?
The canonical SMILES for 3-ethyl-2-methoxy-6-propan-2-ylbenzonitrile is CCc1ccc(C(C)C)c(C#N)c1OC.
What is the InChIKey of 3-ethyl-2-methoxy-6-propan-2-ylbenzonitrile?
The InChIKey is VKQBIPUCPCDBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-5-10-6-7-11(9(2)3)12(8-14)13(10)15-4/h6-7,9H,5H2,1-4H3.
What are the key properties of 3-ethyl-2-methoxy-6-propan-2-ylbenzonitrile?
3-ethyl-2-methoxy-6-propan-2-ylbenzonitrile has a molecular weight of 203.28 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methoxy-6-propan-2-ylbenzonitrile is sourced from PubChem (CID 117291786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).