2-(2-adamantyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetonitrile

C20H26N2O — CID 174731347

IUPAC2-(2-adamantyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetonitrile
SMILESN#CC(N[C@@H](CO)c1ccccc1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H26N2O/c21-11-18(22-19(12-23)15-4-2-1-3-5-15)20-16-7-13-6-14(9-16)10-17(20)8-13/h1-5,13-14,16-20,22-23H,6-10,12H2/t13?,14?,16?,17?,18?,19-,20?/m0/s1
InChIKeyJKHUUEBNEBVOLD-BDIFMDRFSA-N
MW310.44 g/mol
LogP3.27
Rot. Bonds5

About 2-(2-adamantyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetonitrile

2-(2-adamantyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetonitrile (PubChem CID 174731347) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-(2-adamantyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetonitrile.

Molecular Properties

Compound Name2-(2-adamantyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetonitrile
PubChem CID174731347
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name2-(2-adamantyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetonitrile
SMILESN#CC(N[C@@H](CO)c1ccccc1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H26N2O/c21-11-18(22-19(12-23)15-4-2-1-3-5-15)20-16-7-13-6-14(9-16)10-17(20)8-13/h1-5,13-14,16-20,22-23H,6-10,12H2/t13?,14?,16?,17?,18?,19-,20?/m0/s1
InChIKeyJKHUUEBNEBVOLD-BDIFMDRFSA-N
XLogP3.27
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-adamantyl)-2-[(2-hydroxy-1-phenylethyl)amino]acetic acid
CID 174731482
2-[(2-hydroxy-1-phenylethyl)amino]-3,3-dimethylbutanenitrile
CID 76810844
3,3,3-trifluoro-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]propanenitrile
CID 101415979
(2R)-2-cuban-1-yl-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]acetonitrile
CID 155936560
(2R)-2-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetonitrile
CID 16663747
(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(1-methylcyclopentyl)acetonitrile
CID 102325450
2-(2-bicyclo[2.2.1]heptanylamino)-2-phenylethanol
CID 63182183
(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]butane-1,4-diol
CID 15449405
(1R)-1-(2-adamantyl)-N-[(1R)-1-phenylethyl]ethanamine
CID 7573924
2-adamantyl(phenyl)methanamine
CID 81096130
N-[2-adamantyl(phenyl)methyl]ethanamine
CID 81098673
(2S)-2-(cyclopropylamino)-2-phenylethanol
CID 93471499

Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetonitrile?
The IUPAC name of 2-(2-adamantyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetonitrile (CID 174731347) is 2-(2-adamantyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetonitrile.
What is the SMILES notation for 2-(2-adamantyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetonitrile?
The canonical SMILES for 2-(2-adamantyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetonitrile is N#CC(N[C@@H](CO)c1ccccc1)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-adamantyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetonitrile?
The InChIKey is JKHUUEBNEBVOLD-BDIFMDRFSA-N. The full InChI is InChI=1S/C20H26N2O/c21-11-18(22-19(12-23)15-4-2-1-3-5-15)20-16-7-13-6-14(9-16)10-17(20)8-13/h1-5,13-14,16-20,22-23H,6-10,12H2/t13?,14?,16?,17?,18?,19-,20?/m0/s1.
What are the key properties of 2-(2-adamantyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetonitrile?
2-(2-adamantyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetonitrile has a molecular weight of 310.44 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetonitrile is sourced from PubChem (CID 174731347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).