(3R)-3-methyl-4-phenylmethoxybutanenitrile

C12H15NO — CID 69233531

IUPAC(3R)-3-methyl-4-phenylmethoxybutanenitrile
SMILESC[C@H](CC#N)COCc1ccccc1
InChIInChI=1S/C12H15NO/c1-11(7-8-13)9-14-10-12-5-3-2-4-6-12/h2-6,11H,7,9-10H2,1H3/t11-/m1/s1
InChIKeyODWXJGOOONGCCG-LLVKDONJSA-N
MW189.26 g/mol
LogP2.75
Rot. Bonds5

About (3R)-3-methyl-4-phenylmethoxybutanenitrile

(3R)-3-methyl-4-phenylmethoxybutanenitrile (PubChem CID 69233531) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (3R)-3-methyl-4-phenylmethoxybutanenitrile.

Molecular Properties

Compound Name(3R)-3-methyl-4-phenylmethoxybutanenitrile
PubChem CID69233531
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(3R)-3-methyl-4-phenylmethoxybutanenitrile
SMILESC[C@H](CC#N)COCc1ccccc1
InChIInChI=1S/C12H15NO/c1-11(7-8-13)9-14-10-12-5-3-2-4-6-12/h2-6,11H,7,9-10H2,1H3/t11-/m1/s1
InChIKeyODWXJGOOONGCCG-LLVKDONJSA-N
XLogP2.75
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-3-iodo-2-methylpropoxy]methylbenzene
CID 10334380
[(2R)-1-cyano-3-phenylmethoxypropan-2-yl] acetate
CID 15965802
[(2R)-4-bromo-2-methylbutoxy]methylbenzene
CID 174482888
methyl(1-phenylmethoxypropan-2-yl)cyanamide
CID 175240736
CID 23630539
CID 23630539
[(2R)-2-methylheptoxy]methylbenzene
CID 126666980
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
4-phenylmethoxy-3-(phenylmethoxymethyl)butanenitrile;N-propylidenehydroxylamine
CID 90786989
(2S,4R,6S)-2,4,6-trimethyl-7-phenylmethoxyheptan-1-ol
CID 134854729
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanal
CID 25112676
benzyl N-[(2R)-3-cyano-2-methylpropyl]carbamate
CID 70119870
methanol;2-methylpropoxymethanol;2-methylpropoxymethylbenzene
CID 165070743

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-phenylmethoxybutanenitrile?
The IUPAC name of (3R)-3-methyl-4-phenylmethoxybutanenitrile (CID 69233531) is (3R)-3-methyl-4-phenylmethoxybutanenitrile.
What is the SMILES notation for (3R)-3-methyl-4-phenylmethoxybutanenitrile?
The canonical SMILES for (3R)-3-methyl-4-phenylmethoxybutanenitrile is C[C@H](CC#N)COCc1ccccc1.
What is the InChIKey of (3R)-3-methyl-4-phenylmethoxybutanenitrile?
The InChIKey is ODWXJGOOONGCCG-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15NO/c1-11(7-8-13)9-14-10-12-5-3-2-4-6-12/h2-6,11H,7,9-10H2,1H3/t11-/m1/s1.
What are the key properties of (3R)-3-methyl-4-phenylmethoxybutanenitrile?
(3R)-3-methyl-4-phenylmethoxybutanenitrile has a molecular weight of 189.26 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-phenylmethoxybutanenitrile is sourced from PubChem (CID 69233531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).