2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile

C16H22N2O2 — CID 14637920

IUPAC2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile
SMILESCC(C#N)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C16H22N2O2/c1-12(10-17)18(4)14-11-19-16(2,3)20-15(14)13-8-6-5-7-9-13/h5-9,12,14-15H,11H2,1-4H3/t12?,14-,15-/m0/s1
InChIKeyATNKCWVVEPSSSR-ZRNAQANOSA-N
MW274.36 g/mol
LogP2.72
Rot. Bonds3

About 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile

2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile (PubChem CID 14637920) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile
PubChem CID14637920
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile
SMILESCC(C#N)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C16H22N2O2/c1-12(10-17)18(4)14-11-19-16(2,3)20-15(14)13-8-6-5-7-9-13/h5-9,12,14-15H,11H2,1-4H3/t12?,14-,15-/m0/s1
InChIKeyATNKCWVVEPSSSR-ZRNAQANOSA-N
XLogP2.72
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile?
The IUPAC name of 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile (CID 14637920) is 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile.
What is the SMILES notation for 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile?
The canonical SMILES for 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile is CC(C#N)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1.
What is the InChIKey of 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile?
The InChIKey is ATNKCWVVEPSSSR-ZRNAQANOSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12(10-17)18(4)14-11-19-16(2,3)20-15(14)13-8-6-5-7-9-13/h5-9,12,14-15H,11H2,1-4H3/t12?,14-,15-/m0/s1.
What are the key properties of 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile?
2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile has a molecular weight of 274.36 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propanenitrile is sourced from PubChem (CID 14637920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).