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

C16H22N2O — CID 102325450

IUPAC(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(1-methylcyclopentyl)acetonitrile
SMILESCC1([C@@H](C#N)N[C@@H](CO)c2ccccc2)CCCC1
InChIInChI=1S/C16H22N2O/c1-16(9-5-6-10-16)15(11-17)18-14(12-19)13-7-3-2-4-8-13/h2-4,7-8,14-15,18-19H,5-6,9-10,12H2,1H3/t14-,15+/m0/s1
InChIKeyQYQOFUVJJOBXDP-LSDHHAIUSA-N
MW258.37 g/mol
LogP2.78
Rot. Bonds5

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

(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(1-methylcyclopentyl)acetonitrile (PubChem CID 102325450) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(1-methylcyclopentyl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(1-methylcyclopentyl)acetonitrile
PubChem CID102325450
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(1-methylcyclopentyl)acetonitrile
SMILESCC1([C@@H](C#N)N[C@@H](CO)c2ccccc2)CCCC1
InChIInChI=1S/C16H22N2O/c1-16(9-5-6-10-16)15(11-17)18-14(12-19)13-7-3-2-4-8-13/h2-4,7-8,14-15,18-19H,5-6,9-10,12H2,1H3/t14-,15+/m0/s1
InChIKeyQYQOFUVJJOBXDP-LSDHHAIUSA-N
XLogP2.78
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetonitrile
CID 16663747
(2R)-2-cuban-1-yl-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]acetonitrile
CID 155936560
2-[(2-hydroxy-1-phenylethyl)amino]-2-(1-methylcyclopropyl)acetic acid
CID 77276673
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
3-[(1-methylcyclopentyl)amino]-3-phenylpropanenitrile
CID 62780214
(2S)-2-[(2,2-dimethylcyclohexyl)amino]-2-phenylethanol
CID 107862211
2-(2-adamantyl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetonitrile
CID 174731347
2-(1-cyclopentylethylamino)-2-phenylethanol
CID 63182560
(2S)-2-phenyl-2-(1-phenylbutylamino)ethanol
CID 103783978
(2S)-2-[(2-methyl-1-phenylpropyl)amino]-2-phenylethanol
CID 107862261
3-hydroxy-2-phenylpropanenitrile
CID 11008065

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(1-methylcyclopentyl)acetonitrile?
The IUPAC name of (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(1-methylcyclopentyl)acetonitrile (CID 102325450) is (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(1-methylcyclopentyl)acetonitrile.
What is the SMILES notation for (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(1-methylcyclopentyl)acetonitrile?
The canonical SMILES for (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(1-methylcyclopentyl)acetonitrile is CC1([C@@H](C#N)N[C@@H](CO)c2ccccc2)CCCC1.
What is the InChIKey of (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(1-methylcyclopentyl)acetonitrile?
The InChIKey is QYQOFUVJJOBXDP-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H22N2O/c1-16(9-5-6-10-16)15(11-17)18-14(12-19)13-7-3-2-4-8-13/h2-4,7-8,14-15,18-19H,5-6,9-10,12H2,1H3/t14-,15+/m0/s1.
What are the key properties of (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(1-methylcyclopentyl)acetonitrile?
(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(1-methylcyclopentyl)acetonitrile has a molecular weight of 258.37 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(1-methylcyclopentyl)acetonitrile is sourced from PubChem (CID 102325450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).