2-(3,4-dimethoxy-2-propan-2-ylphenyl)acetonitrile

C13H17NO2 — CID 19838196

IUPAC2-(3,4-dimethoxy-2-propan-2-ylphenyl)acetonitrile
SMILESCOc1ccc(CC#N)c(C(C)C)c1OC
InChIInChI=1S/C13H17NO2/c1-9(2)12-10(7-8-14)5-6-11(15-3)13(12)16-4/h5-6,9H,7H2,1-4H3
InChIKeyCXBFIFTXZNQXBZ-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.89
Rot. Bonds4

About 2-(3,4-dimethoxy-2-propan-2-ylphenyl)acetonitrile

2-(3,4-dimethoxy-2-propan-2-ylphenyl)acetonitrile (PubChem CID 19838196) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-2-propan-2-ylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxy-2-propan-2-ylphenyl)acetonitrile
PubChem CID19838196
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-(3,4-dimethoxy-2-propan-2-ylphenyl)acetonitrile
SMILESCOc1ccc(CC#N)c(C(C)C)c1OC
InChIInChI=1S/C13H17NO2/c1-9(2)12-10(7-8-14)5-6-11(15-3)13(12)16-4/h5-6,9H,7H2,1-4H3
InChIKeyCXBFIFTXZNQXBZ-UHFFFAOYSA-N
XLogP2.89
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-2-propan-2-ylphenyl)acetonitrile?
The IUPAC name of 2-(3,4-dimethoxy-2-propan-2-ylphenyl)acetonitrile (CID 19838196) is 2-(3,4-dimethoxy-2-propan-2-ylphenyl)acetonitrile.
What is the SMILES notation for 2-(3,4-dimethoxy-2-propan-2-ylphenyl)acetonitrile?
The canonical SMILES for 2-(3,4-dimethoxy-2-propan-2-ylphenyl)acetonitrile is COc1ccc(CC#N)c(C(C)C)c1OC.
What is the InChIKey of 2-(3,4-dimethoxy-2-propan-2-ylphenyl)acetonitrile?
The InChIKey is CXBFIFTXZNQXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9(2)12-10(7-8-14)5-6-11(15-3)13(12)16-4/h5-6,9H,7H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxy-2-propan-2-ylphenyl)acetonitrile?
2-(3,4-dimethoxy-2-propan-2-ylphenyl)acetonitrile has a molecular weight of 219.28 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-2-propan-2-ylphenyl)acetonitrile is sourced from PubChem (CID 19838196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).