(2S,3R)-3-methyl-2,5-bis(phenylmethoxy)pentanenitrile

C20H23NO2 — CID 15739741

IUPAC(2S,3R)-3-methyl-2,5-bis(phenylmethoxy)pentanenitrile
SMILESC[C@H](CCOCc1ccccc1)[C@@H](C#N)OCc1ccccc1
InChIInChI=1S/C20H23NO2/c1-17(12-13-22-15-18-8-4-2-5-9-18)20(14-21)23-16-19-10-6-3-7-11-19/h2-11,17,20H,12-13,15-16H2,1H3/t17-,20-/m1/s1
InChIKeyKPUSDQHKYYAYKO-YLJYHZDGSA-N
MW309.41 g/mol
LogP4.34
Rot. Bonds9

About (2S,3R)-3-methyl-2,5-bis(phenylmethoxy)pentanenitrile

(2S,3R)-3-methyl-2,5-bis(phenylmethoxy)pentanenitrile (PubChem CID 15739741) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (2S,3R)-3-methyl-2,5-bis(phenylmethoxy)pentanenitrile.

Molecular Properties

Compound Name(2S,3R)-3-methyl-2,5-bis(phenylmethoxy)pentanenitrile
PubChem CID15739741
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name(2S,3R)-3-methyl-2,5-bis(phenylmethoxy)pentanenitrile
SMILESC[C@H](CCOCc1ccccc1)[C@@H](C#N)OCc1ccccc1
InChIInChI=1S/C20H23NO2/c1-17(12-13-22-15-18-8-4-2-5-9-18)20(14-21)23-16-19-10-6-3-7-11-19/h2-11,17,20H,12-13,15-16H2,1H3/t17-,20-/m1/s1
InChIKeyKPUSDQHKYYAYKO-YLJYHZDGSA-N
XLogP4.34
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-phenylmethoxybutan-2-amine
CID 142063705
(2S,3S)-2-(methoxymethoxy)-3-methyl-5-phenylmethoxypentanal
CID 11780450
(3-methyl-4-phenylbutoxy)methylbenzene
CID 86049172
5,5-dibromo-2-(2-phenylmethoxyethyl)pent-4-enenitrile
CID 86224027
(2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol
CID 13113147
(3R)-3-methyl-4-phenylmethoxybutanenitrile
CID 69233531
1-(2-phenylmethoxyethoxy)ethanol
CID 121292346
(3-methyl-4-phenylmethoxybutan-2-yl)oxymethylbenzene
CID 90923147
3-methyl-6-phenylmethoxyhexan-2-amine
CID 130588586
(3S)-3,5-bis(phenylmethoxy)pentan-1-ol
CID 15168221
5-methyl-1-phenylmethoxyhexan-3-ol
CID 121302735
2-[1-(3-methylbutoxy)propan-2-yloxy]ethoxymethylbenzene
CID 165127781

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methyl-2,5-bis(phenylmethoxy)pentanenitrile?
The IUPAC name of (2S,3R)-3-methyl-2,5-bis(phenylmethoxy)pentanenitrile (CID 15739741) is (2S,3R)-3-methyl-2,5-bis(phenylmethoxy)pentanenitrile.
What is the SMILES notation for (2S,3R)-3-methyl-2,5-bis(phenylmethoxy)pentanenitrile?
The canonical SMILES for (2S,3R)-3-methyl-2,5-bis(phenylmethoxy)pentanenitrile is C[C@H](CCOCc1ccccc1)[C@@H](C#N)OCc1ccccc1.
What is the InChIKey of (2S,3R)-3-methyl-2,5-bis(phenylmethoxy)pentanenitrile?
The InChIKey is KPUSDQHKYYAYKO-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H23NO2/c1-17(12-13-22-15-18-8-4-2-5-9-18)20(14-21)23-16-19-10-6-3-7-11-19/h2-11,17,20H,12-13,15-16H2,1H3/t17-,20-/m1/s1.
What are the key properties of (2S,3R)-3-methyl-2,5-bis(phenylmethoxy)pentanenitrile?
(2S,3R)-3-methyl-2,5-bis(phenylmethoxy)pentanenitrile has a molecular weight of 309.41 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-methyl-2,5-bis(phenylmethoxy)pentanenitrile is sourced from PubChem (CID 15739741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).