3-[3-(4-butan-2-ylphenyl)oxetan-3-yl]propanenitrile

C16H21NO — CID 116873347

IUPAC3-[3-(4-butan-2-ylphenyl)oxetan-3-yl]propanenitrile
SMILESCCC(C)c1ccc(C2(CCC#N)COC2)cc1
InChIInChI=1S/C16H21NO/c1-3-13(2)14-5-7-15(8-6-14)16(9-4-10-17)11-18-12-16/h5-8,13H,3-4,9,11-12H2,1-2H3
InChIKeyMMHUYGRYGIMXCP-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.77
Rot. Bonds5

About 3-[3-(4-butan-2-ylphenyl)oxetan-3-yl]propanenitrile

3-[3-(4-butan-2-ylphenyl)oxetan-3-yl]propanenitrile (PubChem CID 116873347) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[3-(4-butan-2-ylphenyl)oxetan-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(4-butan-2-ylphenyl)oxetan-3-yl]propanenitrile
PubChem CID116873347
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name3-[3-(4-butan-2-ylphenyl)oxetan-3-yl]propanenitrile
SMILESCCC(C)c1ccc(C2(CCC#N)COC2)cc1
InChIInChI=1S/C16H21NO/c1-3-13(2)14-5-7-15(8-6-14)16(9-4-10-17)11-18-12-16/h5-8,13H,3-4,9,11-12H2,1-2H3
InChIKeyMMHUYGRYGIMXCP-UHFFFAOYSA-N
XLogP3.77
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-butan-2-ylphenyl)-3-(2-chloroethyl)oxetane
CID 116871483
3-[3-(3,4-difluorophenyl)oxetan-3-yl]propanenitrile
CID 116873358
3-[3-(4-cyclohexylphenyl)oxetan-3-yl]propanenitrile
CID 116873349
3-[3-(1H-pyrrol-3-yl)oxetan-3-yl]propanenitrile
CID 116873372
3-(4-butan-2-ylphenyl)oxetane-3-carboxamide
CID 116876145
3-[3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxetan-3-yl]propanenitrile
CID 116873397
3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanenitrile
CID 116873399
3-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]propanenitrile
CID 116873395
1-[1-(4-butan-2-ylphenyl)cyclobutyl]-N-methylmethanamine
CID 116963591
5-(4-butan-2-ylphenyl)-5-oxopentanenitrile
CID 112508119
3-ethyl-3-[4-[4-(3-ethyloxetan-3-yl)phenyl]phenyl]oxetane
CID 101228583
3-[(4-butan-2-ylphenyl)methyl-propylamino]propanenitrile
CID 21044621

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-butan-2-ylphenyl)oxetan-3-yl]propanenitrile?
The IUPAC name of 3-[3-(4-butan-2-ylphenyl)oxetan-3-yl]propanenitrile (CID 116873347) is 3-[3-(4-butan-2-ylphenyl)oxetan-3-yl]propanenitrile.
What is the SMILES notation for 3-[3-(4-butan-2-ylphenyl)oxetan-3-yl]propanenitrile?
The canonical SMILES for 3-[3-(4-butan-2-ylphenyl)oxetan-3-yl]propanenitrile is CCC(C)c1ccc(C2(CCC#N)COC2)cc1.
What is the InChIKey of 3-[3-(4-butan-2-ylphenyl)oxetan-3-yl]propanenitrile?
The InChIKey is MMHUYGRYGIMXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-3-13(2)14-5-7-15(8-6-14)16(9-4-10-17)11-18-12-16/h5-8,13H,3-4,9,11-12H2,1-2H3.
What are the key properties of 3-[3-(4-butan-2-ylphenyl)oxetan-3-yl]propanenitrile?
3-[3-(4-butan-2-ylphenyl)oxetan-3-yl]propanenitrile has a molecular weight of 243.35 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-butan-2-ylphenyl)oxetan-3-yl]propanenitrile is sourced from PubChem (CID 116873347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).