(2R,3R)-2-(dibenzylamino)-3-hydroxy-3-(2,4,6-trimethylphenyl)propanenitrile

C26H28N2O — CID 11783949

IUPAC(2R,3R)-2-(dibenzylamino)-3-hydroxy-3-(2,4,6-trimethylphenyl)propanenitrile
SMILESCc1cc(C)c([C@@H](O)[C@@H](C#N)N(Cc2ccccc2)Cc2ccccc2)c(C)c1
InChIInChI=1S/C26H28N2O/c1-19-14-20(2)25(21(3)15-19)26(29)24(16-27)28(17-22-10-6-4-7-11-22)18-23-12-8-5-9-13-23/h4-15,24,26,29H,17-18H2,1-3H3/t24-,26+/m1/s1
InChIKeyGYFBVABAKUVSAM-RSXGOPAZSA-N
MW384.52 g/mol
LogP5.24
Rot. Bonds7

About (2R,3R)-2-(dibenzylamino)-3-hydroxy-3-(2,4,6-trimethylphenyl)propanenitrile

(2R,3R)-2-(dibenzylamino)-3-hydroxy-3-(2,4,6-trimethylphenyl)propanenitrile (PubChem CID 11783949) has the molecular formula C26H28N2O and a molecular weight of 384.52 g/mol. Its IUPAC name is (2R,3R)-2-(dibenzylamino)-3-hydroxy-3-(2,4,6-trimethylphenyl)propanenitrile.

Molecular Properties

Compound Name(2R,3R)-2-(dibenzylamino)-3-hydroxy-3-(2,4,6-trimethylphenyl)propanenitrile
PubChem CID11783949
Molecular FormulaC26H28N2O
Molecular Weight384.52 g/mol
Exact Mass384.22
IUPAC Name(2R,3R)-2-(dibenzylamino)-3-hydroxy-3-(2,4,6-trimethylphenyl)propanenitrile
SMILESCc1cc(C)c([C@@H](O)[C@@H](C#N)N(Cc2ccccc2)Cc2ccccc2)c(C)c1
InChIInChI=1S/C26H28N2O/c1-19-14-20(2)25(21(3)15-19)26(29)24(16-27)28(17-22-10-6-4-7-11-22)18-23-12-8-5-9-13-23/h4-15,24,26,29H,17-18H2,1-3H3/t24-,26+/m1/s1
InChIKeyGYFBVABAKUVSAM-RSXGOPAZSA-N
XLogP5.24
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[benzyl(propan-2-yl)amino]-1-(2,4,6-trimethylphenyl)propan-1-ol
CID 59570704
(2R,3S)-2-(dibenzylamino)-3-hydroxyheptanenitrile
CID 10860250
(2S,3R)-3-hydroxy-3-phenyl-2-(2,4,6-trimethylphenyl)propanenitrile
CID 102509544
(2R,3S)-3-cyclohexyl-2-(dibenzylamino)-3-hydroxypropanenitrile
CID 10871767
2-(dibenzylamino)-3-phenylpropanenitrile
CID 135017556
(1S,2S)-2-(dibenzylamino)-1-phenylpropan-1-ol
CID 11484349
2-[benzyl(2-hydroxyethyl)amino]butanenitrile
CID 62115822
3-phenyl-2-(2,4,6-trimethylphenyl)propanoic acid
CID 82139246
2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile
CID 71988819
N-benzyl-2,4,6-trimethyl-N-(1-phenylethyl)aniline
CID 142157502
N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 11166154
(E)-N-benzyl-N-(2-cyano-4,6-dimethylphenyl)-3-phenylprop-2-enamide
CID 139259162

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(dibenzylamino)-3-hydroxy-3-(2,4,6-trimethylphenyl)propanenitrile?
The IUPAC name of (2R,3R)-2-(dibenzylamino)-3-hydroxy-3-(2,4,6-trimethylphenyl)propanenitrile (CID 11783949) is (2R,3R)-2-(dibenzylamino)-3-hydroxy-3-(2,4,6-trimethylphenyl)propanenitrile.
What is the SMILES notation for (2R,3R)-2-(dibenzylamino)-3-hydroxy-3-(2,4,6-trimethylphenyl)propanenitrile?
The canonical SMILES for (2R,3R)-2-(dibenzylamino)-3-hydroxy-3-(2,4,6-trimethylphenyl)propanenitrile is Cc1cc(C)c([C@@H](O)[C@@H](C#N)N(Cc2ccccc2)Cc2ccccc2)c(C)c1.
What is the InChIKey of (2R,3R)-2-(dibenzylamino)-3-hydroxy-3-(2,4,6-trimethylphenyl)propanenitrile?
The InChIKey is GYFBVABAKUVSAM-RSXGOPAZSA-N. The full InChI is InChI=1S/C26H28N2O/c1-19-14-20(2)25(21(3)15-19)26(29)24(16-27)28(17-22-10-6-4-7-11-22)18-23-12-8-5-9-13-23/h4-15,24,26,29H,17-18H2,1-3H3/t24-,26+/m1/s1.
What are the key properties of (2R,3R)-2-(dibenzylamino)-3-hydroxy-3-(2,4,6-trimethylphenyl)propanenitrile?
(2R,3R)-2-(dibenzylamino)-3-hydroxy-3-(2,4,6-trimethylphenyl)propanenitrile has a molecular weight of 384.52 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(dibenzylamino)-3-hydroxy-3-(2,4,6-trimethylphenyl)propanenitrile is sourced from PubChem (CID 11783949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).