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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Related Compounds

4-Phenyltetrahydro-2H-pyran-4-carbonitrile
CID 222960
3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-(4-fluorophenyl)propanenitrile
CID 3329105
2-(2-Isopropyl-4-p-tolyl-tetrahydro-pyran-4-yl)-ethylamine
CID 2965330
4-(4-(Trifluoromethyl)phenyl)tetrahydro-2H-pyran-4-carbonitrile
CID 20628066
4-(3-Fluorophenyl)oxane-4-carbonitrile
CID 43119033
[2-ethyl-4-(4-fluorophenyl)-2-methyltetrahydro-2H-pyran-4-yl]acetonitrile
CID 3132827
4-(4-Fluorophenyl)tetrahydro-2H-pyran-4-carbonitrile
CID 20628063
3-(2,2-Dimethyloxan-4-yl)-4-phenylbutanenitrile
CID 3129804
[4-(4-fluorophenyl)-2,2-dimethyltetrahydro-2H-pyran-4-yl]acetonitrile
CID 3100237
4-[4-(Methoxymethyl)cyclohexyl]benzonitrile
CID 597702
4-(4-Fluorophenyl)-2-isopropyltetrahydropyran-4-ylacetonitrile
CID 129869563
[2,2-Dimethyl-4-[3-trifluoromethylphenyl)tetrahydropyran-4-yl}acetonitrile
CID 129869958

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).