2-(4-benzyl-2,2-dimethyloxan-4-yl)acetonitrile

C16H21NO — CID 3129799

IUPAC2-(4-benzyl-2,2-dimethyloxan-4-yl)acetonitrile
SMILESCC1(C)CC(CC#N)(Cc2ccccc2)CCO1
InChIInChI=1S/C16H21NO/c1-15(2)13-16(8-10-17,9-11-18-15)12-14-6-4-3-5-7-14/h3-7H,8-9,11-13H2,1-2H3
InChIKeyWYWKEYZLXBPMSU-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.72
Rot. Bonds3

About 2-(4-benzyl-2,2-dimethyloxan-4-yl)acetonitrile

2-(4-benzyl-2,2-dimethyloxan-4-yl)acetonitrile (PubChem CID 3129799) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-(4-benzyl-2,2-dimethyloxan-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-benzyl-2,2-dimethyloxan-4-yl)acetonitrile
PubChem CID3129799
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name2-(4-benzyl-2,2-dimethyloxan-4-yl)acetonitrile
SMILESCC1(C)CC(CC#N)(Cc2ccccc2)CCO1
InChIInChI=1S/C16H21NO/c1-15(2)13-16(8-10-17,9-11-18-15)12-14-6-4-3-5-7-14/h3-7H,8-9,11-13H2,1-2H3
InChIKeyWYWKEYZLXBPMSU-UHFFFAOYSA-N
XLogP3.72
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 ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-2,2-dimethyloxan-4-yl)acetonitrile?
The IUPAC name of 2-(4-benzyl-2,2-dimethyloxan-4-yl)acetonitrile (CID 3129799) is 2-(4-benzyl-2,2-dimethyloxan-4-yl)acetonitrile.
What is the SMILES notation for 2-(4-benzyl-2,2-dimethyloxan-4-yl)acetonitrile?
The canonical SMILES for 2-(4-benzyl-2,2-dimethyloxan-4-yl)acetonitrile is CC1(C)CC(CC#N)(Cc2ccccc2)CCO1.
What is the InChIKey of 2-(4-benzyl-2,2-dimethyloxan-4-yl)acetonitrile?
The InChIKey is WYWKEYZLXBPMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-15(2)13-16(8-10-17,9-11-18-15)12-14-6-4-3-5-7-14/h3-7H,8-9,11-13H2,1-2H3.
What are the key properties of 2-(4-benzyl-2,2-dimethyloxan-4-yl)acetonitrile?
2-(4-benzyl-2,2-dimethyloxan-4-yl)acetonitrile has a molecular weight of 243.35 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-2,2-dimethyloxan-4-yl)acetonitrile is sourced from PubChem (CID 3129799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).