3-(2,2-dimethyloxan-4-yl)-3-phenylpropanenitrile

C16H21NO — CID 3138610

IUPAC3-(2,2-dimethyloxan-4-yl)-3-phenylpropanenitrile
SMILESCC1(C)CC(C(CC#N)c2ccccc2)CCO1
InChIInChI=1S/C16H21NO/c1-16(2)12-14(9-11-18-16)15(8-10-17)13-6-4-3-5-7-13/h3-7,14-15H,8-9,11-12H2,1-2H3
InChIKeyCXUZVNXBMDSHBB-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.89
Rot. Bonds3

About 3-(2,2-dimethyloxan-4-yl)-3-phenylpropanenitrile

3-(2,2-dimethyloxan-4-yl)-3-phenylpropanenitrile (PubChem CID 3138610) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(2,2-dimethyloxan-4-yl)-3-phenylpropanenitrile
PubChem CID3138610
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name3-(2,2-dimethyloxan-4-yl)-3-phenylpropanenitrile
SMILESCC1(C)CC(C(CC#N)c2ccccc2)CCO1
InChIInChI=1S/C16H21NO/c1-16(2)12-14(9-11-18-16)15(8-10-17)13-6-4-3-5-7-13/h3-7,14-15H,8-9,11-12H2,1-2H3
InChIKeyCXUZVNXBMDSHBB-UHFFFAOYSA-N
XLogP3.89
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyloxan-4-yl)-3-phenylpropanenitrile?
The IUPAC name of 3-(2,2-dimethyloxan-4-yl)-3-phenylpropanenitrile (CID 3138610) is 3-(2,2-dimethyloxan-4-yl)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)-3-phenylpropanenitrile?
The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)-3-phenylpropanenitrile is CC1(C)CC(C(CC#N)c2ccccc2)CCO1.
What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)-3-phenylpropanenitrile?
The InChIKey is CXUZVNXBMDSHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-16(2)12-14(9-11-18-16)15(8-10-17)13-6-4-3-5-7-13/h3-7,14-15H,8-9,11-12H2,1-2H3.
What are the key properties of 3-(2,2-dimethyloxan-4-yl)-3-phenylpropanenitrile?
3-(2,2-dimethyloxan-4-yl)-3-phenylpropanenitrile has a molecular weight of 243.35 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyloxan-4-yl)-3-phenylpropanenitrile is sourced from PubChem (CID 3138610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).