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

C21H24N2O2 — CID 11142283

IUPAC2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-phenylacetonitrile
SMILESCN(C(C#N)c1ccccc1)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C21H24N2O2/c1-21(2)24-15-19(20(25-21)17-12-8-5-9-13-17)23(3)18(14-22)16-10-6-4-7-11-16/h4-13,18-20H,15H2,1-3H3/t18?,19-,20-/m0/s1
InChIKeyMQWWOXXSTIKUOZ-YPJRHXLCSA-N
MW336.44 g/mol
LogP4.08
Rot. Bonds4

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

2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-phenylacetonitrile (PubChem CID 11142283) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-phenylacetonitrile
PubChem CID11142283
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-phenylacetonitrile
SMILESCN(C(C#N)c1ccccc1)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C21H24N2O2/c1-21(2)24-15-19(20(25-21)17-12-8-5-9-13-17)23(3)18(14-22)16-10-6-4-7-11-16/h4-13,18-20H,15H2,1-3H3/t18?,19-,20-/m0/s1
InChIKeyMQWWOXXSTIKUOZ-YPJRHXLCSA-N
XLogP4.08
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-1-[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methanamine
CID 122195367
3,4-Dimethyl-2,5-diphenyl-1,3-oxazolidine
CID 434347
1,3-Dioxolane, 2,2-diphenyl-4-(1-methyl-2-piperidyl)-
CID 59209
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-propylpiperidine
CID 44276033
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-methylpiperidine
CID 44276165
(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-ethylpiperidine
CID 44276226
4-[[(3S)-3-[(4-methylphenyl)methoxy]piperidin-1-yl]methyl]benzonitrile
CID 168276065
3,4-Dimethyl-2-ethoxy-2-phenylmorpholine hydrochloride
CID 86199
Morpholine, 4-benzyl-2-(benzyloxy)-, hydrochloride
CID 3021422
2-(Benzyloxy)-4-methyl-2-phenylmorpholine--hydrogen chloride (1/1)
CID 3079168
4-Methyl-2-phenyl-2-(2-phenylethoxy)morpholine--hydrogen chloride (1/1)
CID 3079170
2H-1,4-Benzoxazine, octahydro-4-methyl-2-phenyl-2-propoxy-, hydrobromide
CID 3079959

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-phenylacetonitrile?
The IUPAC name of 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-phenylacetonitrile (CID 11142283) is 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-phenylacetonitrile.
What is the SMILES notation for 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-phenylacetonitrile?
The canonical SMILES for 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-phenylacetonitrile is CN(C(C#N)c1ccccc1)[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]-2-phenylacetonitrile?
The InChIKey is MQWWOXXSTIKUOZ-YPJRHXLCSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-21(2)24-15-19(20(25-21)17-12-8-5-9-13-17)23(3)18(14-22)16-10-6-4-7-11-16/h4-13,18-20H,15H2,1-3H3/t18?,19-,20-/m0/s1.
What are the key properties of 2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-phenylacetonitrile?
2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-phenylacetonitrile has a molecular weight of 336.44 g/mol, XLogP of 4.08, 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]-2-phenylacetonitrile is sourced from PubChem (CID 11142283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).