4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile

C16H20N2O2 — CID 133457212

IUPAC4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCC1(O)CCCCC1
InChIInChI=1S/C16H20N2O2/c1-12(19)14-6-5-13(10-17)9-15(14)18-11-16(20)7-3-2-4-8-16/h5-6,9,18,20H,2-4,7-8,11H2,1H3
InChIKeyDBNNWGCAISGFQI-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.87
Rot. Bonds4

About 4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile

4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile (PubChem CID 133457212) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile
PubChem CID133457212
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCC1(O)CCCCC1
InChIInChI=1S/C16H20N2O2/c1-12(19)14-6-5-13(10-17)9-15(14)18-11-16(20)7-3-2-4-8-16/h5-6,9,18,20H,2-4,7-8,11H2,1H3
InChIKeyDBNNWGCAISGFQI-UHFFFAOYSA-N
XLogP2.87
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile
CID 133496794
3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile
CID 65122900
3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 65110580
4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile
CID 133456182
4-acetyl-3-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 133458474
2-(2-acetyl-5-cyanoanilino)-N,N-dimethylacetamide
CID 133466049
4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 133454658
4-acetyl-3-(3-cyclohexyloxypropylamino)benzonitrile
CID 75452823
4-acetyl-3-[2-(2-methylcyclohexyl)oxyethylamino]benzonitrile
CID 133456219
4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 133457890
2-[(1-hydroxycycloheptyl)methylamino]pyridine-4-carbonitrile
CID 65122274
4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile
CID 133465855

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile?
The IUPAC name of 4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile (CID 133457212) is 4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile is CC(=O)c1ccc(C#N)cc1NCC1(O)CCCCC1.
What is the InChIKey of 4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile?
The InChIKey is DBNNWGCAISGFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12(19)14-6-5-13(10-17)9-15(14)18-11-16(20)7-3-2-4-8-16/h5-6,9,18,20H,2-4,7-8,11H2,1H3.
What are the key properties of 4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile?
4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile has a molecular weight of 272.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile is sourced from PubChem (CID 133457212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).