4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-methylbenzonitrile

C14H16N2O — CID 81277104

IUPAC4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-methylbenzonitrile
SMILESCc1cc(N2CC(O)(C3CC3)C2)ccc1C#N
InChIInChI=1S/C14H16N2O/c1-10-6-13(5-2-11(10)7-15)16-8-14(17,9-16)12-3-4-12/h2,5-6,12,17H,3-4,8-9H2,1H3
InChIKeyOXMCJOTYVCJLBC-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.83
Rot. Bonds2

About 4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-methylbenzonitrile

4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-methylbenzonitrile (PubChem CID 81277104) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-methylbenzonitrile
PubChem CID81277104
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-methylbenzonitrile
SMILESCc1cc(N2CC(O)(C3CC3)C2)ccc1C#N
InChIInChI=1S/C14H16N2O/c1-10-6-13(5-2-11(10)7-15)16-8-14(17,9-16)12-3-4-12/h2,5-6,12,17H,3-4,8-9H2,1H3
InChIKeyOXMCJOTYVCJLBC-UHFFFAOYSA-N
XLogP1.83
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Propanedinitrile, 2-((4-(bis(2-hydroxyethyl)amino)-2-methylphenyl)methylene)-
CID 117598
4-[(Cyclopropylmethyl)(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11369616
4-[(Cyclopropylmethyl)(3-hydroxypropyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11460719
4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2-fluorobenzonitrile
CID 24986666
4-[2-Hydroxyethyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 54879317
4-[(2S,3S)-3-ethyl-3-hydroxy-2-isopropylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59273007
4-[(2S,3S)-2,3-diethyl-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59273030
4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile
CID 59273037
4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-isopropylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59273051
4-[(2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59273067
4-[(2S,3S,5R)-3-hydroxy-2,3,5-trimethylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59273070
4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-isopropylpyrrolidin-1-yl]-2-fluorobenzonitrile
CID 59273081

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-methylbenzonitrile?
The IUPAC name of 4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-methylbenzonitrile (CID 81277104) is 4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-methylbenzonitrile.
What is the SMILES notation for 4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-methylbenzonitrile?
The canonical SMILES for 4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-methylbenzonitrile is Cc1cc(N2CC(O)(C3CC3)C2)ccc1C#N.
What is the InChIKey of 4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-methylbenzonitrile?
The InChIKey is OXMCJOTYVCJLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-10-6-13(5-2-11(10)7-15)16-8-14(17,9-16)12-3-4-12/h2,5-6,12,17H,3-4,8-9H2,1H3.
What are the key properties of 4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-methylbenzonitrile?
4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-methylbenzonitrile has a molecular weight of 228.30 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-2-methylbenzonitrile is sourced from PubChem (CID 81277104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).