4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile

C14H16N2O2 — CID 133454658

IUPAC4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC2(O)CCC2)c1
InChIInChI=1S/C14H16N2O2/c1-10(17)11-3-4-12(8-15)13(7-11)16-9-14(18)5-2-6-14/h3-4,7,16,18H,2,5-6,9H2,1H3
InChIKeyYSODNWFIIIKLBY-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.09
Rot. Bonds4

About 4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile

4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile (PubChem CID 133454658) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
PubChem CID133454658
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCC2(O)CCC2)c1
InChIInChI=1S/C14H16N2O2/c1-10(17)11-3-4-12(8-15)13(7-11)16-9-14(18)5-2-6-14/h3-4,7,16,18H,2,5-6,9H2,1H3
InChIKeyYSODNWFIIIKLBY-UHFFFAOYSA-N
XLogP2.09
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 115669087
4-acetyl-2-[[4-(4-bromophenyl)oxan-4-yl]methylamino]benzonitrile
CID 133457322
4-acetyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]benzonitrile
CID 133459170
4-acetyl-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzonitrile
CID 133466054
2-[(7-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]-4-nitrobenzonitrile
CID 175983321
4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 133457212
4-acetyl-2-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]benzonitrile
CID 133458105
2-[(1-hydroxycyclopentyl)methylamino]-5-methylbenzonitrile
CID 107931300
4-acetyl-2-[(3,5-dimethylpyrazolidin-4-yl)methylamino]benzonitrile
CID 133457099
4-acetyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile
CID 133455178
4-acetyl-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 133466422
2-[(1-hydroxycycloheptyl)methylamino]-5-methylbenzonitrile
CID 107931306

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile (CID 133454658) is 4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile is CC(=O)c1ccc(C#N)c(NCC2(O)CCC2)c1.
What is the InChIKey of 4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile?
The InChIKey is YSODNWFIIIKLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10(17)11-3-4-12(8-15)13(7-11)16-9-14(18)5-2-6-14/h3-4,7,16,18H,2,5-6,9H2,1H3.
What are the key properties of 4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile?
4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile has a molecular weight of 244.29 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile is sourced from PubChem (CID 133454658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).