2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-2-phenylacetonitrile

C18H20N2O — CID 10333884

IUPAC2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-2-phenylacetonitrile
SMILESC[C@@H]([C@H](O)c1ccccc1)N(C)C(C#N)c1ccccc1
InChIInChI=1S/C18H20N2O/c1-14(18(21)16-11-7-4-8-12-16)20(2)17(13-19)15-9-5-3-6-10-15/h3-12,14,17-18,21H,1-2H3/t14-,17?,18-/m0/s1
InChIKeyGSVFWZOSMFWJER-HRWMIKOJSA-N
MW280.37 g/mol
LogP3.31
Rot. Bonds5

About 2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-2-phenylacetonitrile

2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-2-phenylacetonitrile (PubChem CID 10333884) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-2-phenylacetonitrile
PubChem CID10333884
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-2-phenylacetonitrile
SMILESC[C@@H]([C@H](O)c1ccccc1)N(C)C(C#N)c1ccccc1
InChIInChI=1S/C18H20N2O/c1-14(18(21)16-11-7-4-8-12-16)20(2)17(13-19)15-9-5-3-6-10-15/h3-12,14,17-18,21H,1-2H3/t14-,17?,18-/m0/s1
InChIKeyGSVFWZOSMFWJER-HRWMIKOJSA-N
XLogP3.31
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-2-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 3041454
(2R)-2-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 163285620
(1S)-2-[2-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl-methylamino]-1-phenylpropan-1-ol
CID 102595877
2-[ethyl(methyl)amino]-1-phenylpropan-1-ol
CID 10734
(1R,2R)-2-[[(Z)-1-hydroxyprop-1-enyl]-methylamino]-1-phenylpropan-1-ol
CID 154709329
(Z,4S,5S)-5-hydroxy-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4,5-diphenylpent-2-enenitrile
CID 10251124
(2R)-2-[bis(2-hydroxyethyl)amino]-2-phenylacetonitrile
CID 28764892
1-(1-hydroxy-1-phenylpropan-2-yl)-1,3-dimethylurea
CID 23264849
(2S)-2-[benzhydryl(hydroxy)amino]-2-phenylacetonitrile
CID 134948411
N-[cyano(phenyl)methyl]-N-methylmethanesulfonamide
CID 82114950
(1S,2R)-2-amino-1-phenylpropan-1-ol
CID 26934
methyl(1-phenylethyl)cyanamide
CID 117029364

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-2-phenylacetonitrile?
The IUPAC name of 2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-2-phenylacetonitrile (CID 10333884) is 2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-2-phenylacetonitrile.
What is the SMILES notation for 2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-2-phenylacetonitrile?
The canonical SMILES for 2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-2-phenylacetonitrile is C[C@@H]([C@H](O)c1ccccc1)N(C)C(C#N)c1ccccc1.
What is the InChIKey of 2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-2-phenylacetonitrile?
The InChIKey is GSVFWZOSMFWJER-HRWMIKOJSA-N. The full InChI is InChI=1S/C18H20N2O/c1-14(18(21)16-11-7-4-8-12-16)20(2)17(13-19)15-9-5-3-6-10-15/h3-12,14,17-18,21H,1-2H3/t14-,17?,18-/m0/s1.
What are the key properties of 2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-2-phenylacetonitrile?
2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-2-phenylacetonitrile has a molecular weight of 280.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-2-phenylacetonitrile is sourced from PubChem (CID 10333884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).