1-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]cyclobutane-1-carbonitrile

C18H23NO — CID 116874884

IUPAC1-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]cyclobutane-1-carbonitrile
SMILESCC(C)Cc1ccc(C2(C3(C#N)CCC3)COC2)cc1
InChIInChI=1S/C18H23NO/c1-14(2)10-15-4-6-16(7-5-15)18(12-20-13-18)17(11-19)8-3-9-17/h4-7,14H,3,8-10,12-13H2,1-2H3
InChIKeyHJSIRAWOYXMJKT-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.85
Rot. Bonds4

About 1-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]cyclobutane-1-carbonitrile

1-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]cyclobutane-1-carbonitrile (PubChem CID 116874884) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]cyclobutane-1-carbonitrile
PubChem CID116874884
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name1-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]cyclobutane-1-carbonitrile
SMILESCC(C)Cc1ccc(C2(C3(C#N)CCC3)COC2)cc1
InChIInChI=1S/C18H23NO/c1-14(2)10-15-4-6-16(7-5-15)18(12-20-13-18)17(11-19)8-3-9-17/h4-7,14H,3,8-10,12-13H2,1-2H3
InChIKeyHJSIRAWOYXMJKT-UHFFFAOYSA-N
XLogP3.85
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]cyclopropyl]methanol
CID 116874719
1-[3-(3,4-difluorophenyl)oxetan-3-yl]cyclobutane-1-carbonitrile
CID 116874893
3-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]butan-1-amine
CID 116870189
3-[[4-(2-methylpropyl)anilino]methyl]oxetane-3-carbonitrile
CID 115247737
1-[[4-(2-methylpropyl)phenyl]methyl]cyclopropane-1-carbonitrile
CID 116837060
1-[4-(2-methylpropyl)benzoyl]cyclobutane-1-carbonitrile
CID 116921488
2-amino-1-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]ethanol
CID 116874468
2-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]propanoic acid
CID 116872045
1-[3-(2,4-difluorophenyl)oxetan-3-yl]cyclobutane-1-carbonitrile
CID 116874895
3-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]propanoic acid
CID 116871921
4-methyl-4-[4-(2-methylpropyl)phenyl]piperidine
CID 63156729
1-[[4-(2-methylpropyl)phenyl]methyl]cyclopropan-1-amine
CID 116932038

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]cyclobutane-1-carbonitrile (CID 116874884) is 1-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]cyclobutane-1-carbonitrile is CC(C)Cc1ccc(C2(C3(C#N)CCC3)COC2)cc1.
What is the InChIKey of 1-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]cyclobutane-1-carbonitrile?
The InChIKey is HJSIRAWOYXMJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-14(2)10-15-4-6-16(7-5-15)18(12-20-13-18)17(11-19)8-3-9-17/h4-7,14H,3,8-10,12-13H2,1-2H3.
What are the key properties of 1-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]cyclobutane-1-carbonitrile?
1-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]cyclobutane-1-carbonitrile has a molecular weight of 269.39 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 116874884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).