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

C18H26N2O2 — CID 14637924

IUPAC2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]pentanenitrile
SMILESCCCC(C#N)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C18H26N2O2/c1-5-9-15(12-19)20(4)16-13-21-18(2,3)22-17(16)14-10-7-6-8-11-14/h6-8,10-11,15-17H,5,9,13H2,1-4H3/t15?,16-,17-/m0/s1
InChIKeyXSMWMZIMMLQVMM-BSOSBYQFSA-N
MW302.42 g/mol
LogP3.50
Rot. Bonds5

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

2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]pentanenitrile (PubChem CID 14637924) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]pentanenitrile.

Molecular Properties

Compound Name2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]pentanenitrile
PubChem CID14637924
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]pentanenitrile
SMILESCCCC(C#N)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C18H26N2O2/c1-5-9-15(12-19)20(4)16-13-21-18(2,3)22-17(16)14-10-7-6-8-11-14/h6-8,10-11,15-17H,5,9,13H2,1-4H3/t15?,16-,17-/m0/s1
InChIKeyXSMWMZIMMLQVMM-BSOSBYQFSA-N
XLogP3.50
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]pentanenitrile?
The IUPAC name of 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]pentanenitrile (CID 14637924) is 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]pentanenitrile.
What is the SMILES notation for 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]pentanenitrile?
The canonical SMILES for 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]pentanenitrile is CCCC(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]pentanenitrile?
The InChIKey is XSMWMZIMMLQVMM-BSOSBYQFSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-5-9-15(12-19)20(4)16-13-21-18(2,3)22-17(16)14-10-7-6-8-11-14/h6-8,10-11,15-17H,5,9,13H2,1-4H3/t15?,16-,17-/m0/s1.
What are the key properties of 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]pentanenitrile?
2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]pentanenitrile has a molecular weight of 302.42 g/mol, XLogP of 3.50, 5 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]pentanenitrile is sourced from PubChem (CID 14637924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).