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

C17H24N2O2 — CID 14637922

IUPAC2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]butanenitrile
SMILESCCC(C#N)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C17H24N2O2/c1-5-14(11-18)19(4)15-12-20-17(2,3)21-16(15)13-9-7-6-8-10-13/h6-10,14-16H,5,12H2,1-4H3/t14?,15-,16-/m0/s1
InChIKeyKRNSWLZLPNFLQZ-YVZMLIKISA-N
MW288.39 g/mol
LogP3.11
Rot. Bonds4

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

2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]butanenitrile (PubChem CID 14637922) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]butanenitrile.

Molecular Properties

Compound Name2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]butanenitrile
PubChem CID14637922
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]butanenitrile
SMILESCCC(C#N)N(C)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C17H24N2O2/c1-5-14(11-18)19(4)15-12-20-17(2,3)21-16(15)13-9-7-6-8-10-13/h6-10,14-16H,5,12H2,1-4H3/t14?,15-,16-/m0/s1
InChIKeyKRNSWLZLPNFLQZ-YVZMLIKISA-N
XLogP3.11
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.11
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]butanenitrile?
The IUPAC name of 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]butanenitrile (CID 14637922) is 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]butanenitrile.
What is the SMILES notation for 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]butanenitrile?
The canonical SMILES for 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]butanenitrile is CCC(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]butanenitrile?
The InChIKey is KRNSWLZLPNFLQZ-YVZMLIKISA-N. The full InChI is InChI=1S/C17H24N2O2/c1-5-14(11-18)19(4)15-12-20-17(2,3)21-16(15)13-9-7-6-8-10-13/h6-10,14-16H,5,12H2,1-4H3/t14?,15-,16-/m0/s1.
What are the key properties of 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]butanenitrile?
2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]butanenitrile has a molecular weight of 288.39 g/mol, XLogP of 3.11, 4 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]butanenitrile is sourced from PubChem (CID 14637922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).