(E)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenylbut-3-enenitrile

C20H22N2O — CID 11044987

IUPAC(E)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenylbut-3-enenitrile
SMILESC[C@@H]([C@H](O)c1ccccc1)N(C)C(C#N)/C=C/c1ccccc1
InChIInChI=1S/C20H22N2O/c1-16(20(23)18-11-7-4-8-12-18)22(2)19(15-21)14-13-17-9-5-3-6-10-17/h3-14,16,19-20,23H,1-2H3/b14-13+/t16-,19?,20-/m0/s1
InChIKeyQYGFNSWWGBYCFO-KXHZISRSSA-N
MW306.41 g/mol
LogP3.65
Rot. Bonds6

About (E)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenylbut-3-enenitrile

(E)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenylbut-3-enenitrile (PubChem CID 11044987) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is (E)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenylbut-3-enenitrile.

Molecular Properties

Compound Name(E)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenylbut-3-enenitrile
PubChem CID11044987
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name(E)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenylbut-3-enenitrile
SMILESC[C@@H]([C@H](O)c1ccccc1)N(C)C(C#N)/C=C/c1ccccc1
InChIInChI=1S/C20H22N2O/c1-16(20(23)18-11-7-4-8-12-18)22(2)19(15-21)14-13-17-9-5-3-6-10-17/h3-14,16,19-20,23H,1-2H3/b14-13+/t16-,19?,20-/m0/s1
InChIKeyQYGFNSWWGBYCFO-KXHZISRSSA-N
XLogP3.65
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenylbut-3-enenitrile?
The IUPAC name of (E)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenylbut-3-enenitrile (CID 11044987) is (E)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenylbut-3-enenitrile.
What is the SMILES notation for (E)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenylbut-3-enenitrile?
The canonical SMILES for (E)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenylbut-3-enenitrile is C[C@@H]([C@H](O)c1ccccc1)N(C)C(C#N)/C=C/c1ccccc1.
What is the InChIKey of (E)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenylbut-3-enenitrile?
The InChIKey is QYGFNSWWGBYCFO-KXHZISRSSA-N. The full InChI is InChI=1S/C20H22N2O/c1-16(20(23)18-11-7-4-8-12-18)22(2)19(15-21)14-13-17-9-5-3-6-10-17/h3-14,16,19-20,23H,1-2H3/b14-13+/t16-,19?,20-/m0/s1.
What are the key properties of (E)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenylbut-3-enenitrile?
(E)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenylbut-3-enenitrile has a molecular weight of 306.41 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-4-phenylbut-3-enenitrile is sourced from PubChem (CID 11044987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).