2-(3,4-dimethoxy-5-propylphenyl)acetonitrile

C13H17NO2 — CID 19838260

IUPAC2-(3,4-dimethoxy-5-propylphenyl)acetonitrile
SMILESCCCc1cc(CC#N)cc(OC)c1OC
InChIInChI=1S/C13H17NO2/c1-4-5-11-8-10(6-7-14)9-12(15-2)13(11)16-3/h8-9H,4-6H2,1-3H3
InChIKeyXOCLCRNBWSQIPT-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.72
Rot. Bonds5

About 2-(3,4-dimethoxy-5-propylphenyl)acetonitrile

2-(3,4-dimethoxy-5-propylphenyl)acetonitrile (PubChem CID 19838260) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-5-propylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxy-5-propylphenyl)acetonitrile
PubChem CID19838260
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-(3,4-dimethoxy-5-propylphenyl)acetonitrile
SMILESCCCc1cc(CC#N)cc(OC)c1OC
InChIInChI=1S/C13H17NO2/c1-4-5-11-8-10(6-7-14)9-12(15-2)13(11)16-3/h8-9H,4-6H2,1-3H3
InChIKeyXOCLCRNBWSQIPT-UHFFFAOYSA-N
XLogP2.72
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile
CID 15133320
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
5-(cyanomethyl)-2,3-dimethoxybenzonitrile
CID 117290768
2-(3-ethyl-4-methoxy-5-propan-2-ylphenyl)acetonitrile
CID 84785533
2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
CID 45091198
2-(4-butylsulfanyl-3,5-dimethoxyphenyl)acetonitrile
CID 44719636
2-(3,5-diiodo-4-methoxyphenyl)acetonitrile
CID 90143526
2-(5-bromo-2,3-dimethoxyphenyl)acetonitrile
CID 10400157
2-(4-isocyano-3,5-dimethoxyphenyl)acetonitrile
CID 177120940
2-(4-chloro-3-methoxy-5-methylphenyl)acetonitrile
CID 84773818
1,2-dimethoxy-3-methyl-5-propylbenzene;ethane
CID 142056687
2-(4-butoxy-3-methoxyphenyl)acetonitrile
CID 21245118

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-5-propylphenyl)acetonitrile?
The IUPAC name of 2-(3,4-dimethoxy-5-propylphenyl)acetonitrile (CID 19838260) is 2-(3,4-dimethoxy-5-propylphenyl)acetonitrile.
What is the SMILES notation for 2-(3,4-dimethoxy-5-propylphenyl)acetonitrile?
The canonical SMILES for 2-(3,4-dimethoxy-5-propylphenyl)acetonitrile is CCCc1cc(CC#N)cc(OC)c1OC.
What is the InChIKey of 2-(3,4-dimethoxy-5-propylphenyl)acetonitrile?
The InChIKey is XOCLCRNBWSQIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-5-11-8-10(6-7-14)9-12(15-2)13(11)16-3/h8-9H,4-6H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxy-5-propylphenyl)acetonitrile?
2-(3,4-dimethoxy-5-propylphenyl)acetonitrile has a molecular weight of 219.28 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-5-propylphenyl)acetonitrile is sourced from PubChem (CID 19838260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).