(2R,3S)-3-hydroxy-2-methyl-2-(2-methylphenyl)-3-phenylpropanenitrile

C17H17NO — CID 101449704

IUPAC(2R,3S)-3-hydroxy-2-methyl-2-(2-methylphenyl)-3-phenylpropanenitrile
SMILESCc1ccccc1[C@](C)(C#N)[C@@H](O)c1ccccc1
InChIInChI=1S/C17H17NO/c1-13-8-6-7-11-15(13)17(2,12-18)16(19)14-9-4-3-5-10-14/h3-11,16,19H,1-2H3/t16-,17-/m0/s1
InChIKeyQDCDFKBXNDPISY-IRXDYDNUSA-N
MW251.33 g/mol
LogP3.51
Rot. Bonds3

About (2R,3S)-3-hydroxy-2-methyl-2-(2-methylphenyl)-3-phenylpropanenitrile

(2R,3S)-3-hydroxy-2-methyl-2-(2-methylphenyl)-3-phenylpropanenitrile (PubChem CID 101449704) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-2-methyl-2-(2-methylphenyl)-3-phenylpropanenitrile.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-2-methyl-2-(2-methylphenyl)-3-phenylpropanenitrile
PubChem CID101449704
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name(2R,3S)-3-hydroxy-2-methyl-2-(2-methylphenyl)-3-phenylpropanenitrile
SMILESCc1ccccc1[C@](C)(C#N)[C@@H](O)c1ccccc1
InChIInChI=1S/C17H17NO/c1-13-8-6-7-11-15(13)17(2,12-18)16(19)14-9-4-3-5-10-14/h3-11,16,19H,1-2H3/t16-,17-/m0/s1
InChIKeyQDCDFKBXNDPISY-IRXDYDNUSA-N
XLogP3.51
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,3R)-2,2-dimethyl-1,3-diphenylpropane-1,3-diol
CID 100943216
(1S)-2-amino-2-methyl-1-phenylpropan-1-ol
CID 38988546
2,2-dichloro-2-(2-methylphenyl)acetonitrile
CID 12808239
(1R,2S)-2,3,3-trimethyl-1-phenylbutane-1,2-diol
CID 10774737
(1S,2R)-2,3-dimethyl-1-phenylbut-3-ene-1,2-diol
CID 101475003
2,2-difluoro-2-(2-methylphenyl)sulfonyl-1-phenylethanol
CID 19804765
4-cyano-2-methyl-2-(2-methylphenyl)butanoic acid
CID 117049603
3-(2-methylphenyl)penta-1,4-diyn-3-ol
CID 121007327
(2R,3S)-3-hydroxy-2-methyl-3-naphthalen-1-yl-2-phenylpropanenitrile
CID 101449717
N-(2-cyano-2-methylpropyl)-2-hydroxy-2-phenylacetamide
CID 113372748
(1R)-2,2-dimethyl-1-phenyl-4-trimethylsilylbut-3-yn-1-ol
CID 134967725
2-methyl-2-phenyl-1-(2,3,5,6-tetramethylphenyl)propan-1-ol
CID 63426066

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-2-methyl-2-(2-methylphenyl)-3-phenylpropanenitrile?
The IUPAC name of (2R,3S)-3-hydroxy-2-methyl-2-(2-methylphenyl)-3-phenylpropanenitrile (CID 101449704) is (2R,3S)-3-hydroxy-2-methyl-2-(2-methylphenyl)-3-phenylpropanenitrile.
What is the SMILES notation for (2R,3S)-3-hydroxy-2-methyl-2-(2-methylphenyl)-3-phenylpropanenitrile?
The canonical SMILES for (2R,3S)-3-hydroxy-2-methyl-2-(2-methylphenyl)-3-phenylpropanenitrile is Cc1ccccc1[C@](C)(C#N)[C@@H](O)c1ccccc1.
What is the InChIKey of (2R,3S)-3-hydroxy-2-methyl-2-(2-methylphenyl)-3-phenylpropanenitrile?
The InChIKey is QDCDFKBXNDPISY-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H17NO/c1-13-8-6-7-11-15(13)17(2,12-18)16(19)14-9-4-3-5-10-14/h3-11,16,19H,1-2H3/t16-,17-/m0/s1.
What are the key properties of (2R,3S)-3-hydroxy-2-methyl-2-(2-methylphenyl)-3-phenylpropanenitrile?
(2R,3S)-3-hydroxy-2-methyl-2-(2-methylphenyl)-3-phenylpropanenitrile has a molecular weight of 251.33 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-2-methyl-2-(2-methylphenyl)-3-phenylpropanenitrile is sourced from PubChem (CID 101449704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).