(2R,3S)-3-cyclohexyl-2-(dibenzylamino)-3-hydroxypropanenitrile

C23H28N2O — CID 10871767

IUPAC(2R,3S)-3-cyclohexyl-2-(dibenzylamino)-3-hydroxypropanenitrile
SMILESN#C[C@H]([C@@H](O)C1CCCCC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H28N2O/c24-16-22(23(26)21-14-8-3-9-15-21)25(17-19-10-4-1-5-11-19)18-20-12-6-2-7-13-20/h1-2,4-7,10-13,21-23,26H,3,8-9,14-15,17-18H2/t22-,23+/m1/s1
InChIKeyUAWOOVMUNHABKC-PKTZIBPZSA-N
MW348.49 g/mol
LogP4.52
Rot. Bonds7

About (2R,3S)-3-cyclohexyl-2-(dibenzylamino)-3-hydroxypropanenitrile

(2R,3S)-3-cyclohexyl-2-(dibenzylamino)-3-hydroxypropanenitrile (PubChem CID 10871767) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is (2R,3S)-3-cyclohexyl-2-(dibenzylamino)-3-hydroxypropanenitrile.

Molecular Properties

Compound Name(2R,3S)-3-cyclohexyl-2-(dibenzylamino)-3-hydroxypropanenitrile
PubChem CID10871767
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name(2R,3S)-3-cyclohexyl-2-(dibenzylamino)-3-hydroxypropanenitrile
SMILESN#C[C@H]([C@@H](O)C1CCCCC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H28N2O/c24-16-22(23(26)21-14-8-3-9-15-21)25(17-19-10-4-1-5-11-19)18-20-12-6-2-7-13-20/h1-2,4-7,10-13,21-23,26H,3,8-9,14-15,17-18H2/t22-,23+/m1/s1
InChIKeyUAWOOVMUNHABKC-PKTZIBPZSA-N
XLogP4.52
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-2-(dibenzylamino)-3-hydroxyheptanenitrile
CID 10860250
N,N-dibenzyl-1-cyclopentylethane-1,2-diamine
CID 130158926
(2R,3R)-2-(dibenzylamino)-3-hydroxy-3-(2,4,6-trimethylphenyl)propanenitrile
CID 11783949
dicyclohexylmethanol;prop-2-enylbenzene
CID 174723759
(1R)-1-cyclopentyl-2-phenylethanol
CID 39238299
(R)-cyclopropyl-[4-(dibenzylamino)cyclohexyl]methanol
CID 59401599
(1R,2S)-1-cyclohexyl-2-(diethylamino)-3-phenylmethoxypropan-1-ol
CID 10381299
2-(dibenzylamino)-3-phenylpropanenitrile
CID 135017556
(2S)-2-cyclohexyl-2-phenylacetonitrile
CID 6992167
cyclohexyl(phenylmethoxy)methanol
CID 54334195
2-[benzyl(formyl)amino]-2-cyclohexylacetic acid
CID 18954405
(1R)-1-cyclopentyl-3-phenylpropan-1-ol
CID 15361902

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-cyclohexyl-2-(dibenzylamino)-3-hydroxypropanenitrile?
The IUPAC name of (2R,3S)-3-cyclohexyl-2-(dibenzylamino)-3-hydroxypropanenitrile (CID 10871767) is (2R,3S)-3-cyclohexyl-2-(dibenzylamino)-3-hydroxypropanenitrile.
What is the SMILES notation for (2R,3S)-3-cyclohexyl-2-(dibenzylamino)-3-hydroxypropanenitrile?
The canonical SMILES for (2R,3S)-3-cyclohexyl-2-(dibenzylamino)-3-hydroxypropanenitrile is N#C[C@H]([C@@H](O)C1CCCCC1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2R,3S)-3-cyclohexyl-2-(dibenzylamino)-3-hydroxypropanenitrile?
The InChIKey is UAWOOVMUNHABKC-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H28N2O/c24-16-22(23(26)21-14-8-3-9-15-21)25(17-19-10-4-1-5-11-19)18-20-12-6-2-7-13-20/h1-2,4-7,10-13,21-23,26H,3,8-9,14-15,17-18H2/t22-,23+/m1/s1.
What are the key properties of (2R,3S)-3-cyclohexyl-2-(dibenzylamino)-3-hydroxypropanenitrile?
(2R,3S)-3-cyclohexyl-2-(dibenzylamino)-3-hydroxypropanenitrile has a molecular weight of 348.49 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-cyclohexyl-2-(dibenzylamino)-3-hydroxypropanenitrile is sourced from PubChem (CID 10871767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).