2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetonitrile

C17H23NO — CID 2965328

IUPAC2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetonitrile
SMILESCc1ccc(C2(CC#N)CCOC(C(C)C)C2)cc1
InChIInChI=1S/C17H23NO/c1-13(2)16-12-17(8-10-18,9-11-19-16)15-6-4-14(3)5-7-15/h4-7,13,16H,8-9,11-12H2,1-3H3
InChIKeyZVDWJYFFCODMKL-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.98
Rot. Bonds3

About 2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetonitrile

2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetonitrile (PubChem CID 2965328) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetonitrile
PubChem CID2965328
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetonitrile
SMILESCc1ccc(C2(CC#N)CCOC(C(C)C)C2)cc1
InChIInChI=1S/C17H23NO/c1-13(2)16-12-17(8-10-18,9-11-19-16)15-6-4-14(3)5-7-15/h4-7,13,16H,8-9,11-12H2,1-3H3
InChIKeyZVDWJYFFCODMKL-UHFFFAOYSA-N
XLogP3.98
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetonitrile?
The IUPAC name of 2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetonitrile (CID 2965328) is 2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetonitrile is Cc1ccc(C2(CC#N)CCOC(C(C)C)C2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetonitrile?
The InChIKey is ZVDWJYFFCODMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-13(2)16-12-17(8-10-18,9-11-19-16)15-6-4-14(3)5-7-15/h4-7,13,16H,8-9,11-12H2,1-3H3.
What are the key properties of 2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetonitrile?
2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetonitrile has a molecular weight of 257.38 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]acetonitrile is sourced from PubChem (CID 2965328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).