4-[(E)-3-[[(2S)-1-hydroxypropan-2-yl]amino]prop-1-enyl]benzonitrile

C13H16N2O — CID 103864292

IUPAC4-[(E)-3-[[(2S)-1-hydroxypropan-2-yl]amino]prop-1-enyl]benzonitrile
SMILESC[C@@H](CO)NC/C=C/c1ccc(C#N)cc1
InChIInChI=1S/C13H16N2O/c1-11(10-16)15-8-2-3-12-4-6-13(9-14)7-5-12/h2-7,11,15-16H,8,10H2,1H3/b3-2+/t11-/m0/s1
InChIKeyQMFAZGFQBFABTD-VUDBWIFFSA-N
MW216.28 g/mol
LogP1.54
Rot. Bonds5

About 4-[(E)-3-[[(2S)-1-hydroxypropan-2-yl]amino]prop-1-enyl]benzonitrile

4-[(E)-3-[[(2S)-1-hydroxypropan-2-yl]amino]prop-1-enyl]benzonitrile (PubChem CID 103864292) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-[(E)-3-[[(2S)-1-hydroxypropan-2-yl]amino]prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-[[(2S)-1-hydroxypropan-2-yl]amino]prop-1-enyl]benzonitrile
PubChem CID103864292
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4-[(E)-3-[[(2S)-1-hydroxypropan-2-yl]amino]prop-1-enyl]benzonitrile
SMILESC[C@@H](CO)NC/C=C/c1ccc(C#N)cc1
InChIInChI=1S/C13H16N2O/c1-11(10-16)15-8-2-3-12-4-6-13(9-14)7-5-12/h2-7,11,15-16H,8,10H2,1H3/b3-2+/t11-/m0/s1
InChIKeyQMFAZGFQBFABTD-VUDBWIFFSA-N
XLogP1.54
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[(2S)-1-hydroxypropan-2-yl]amino]prop-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-3-[[(2S)-1-hydroxypropan-2-yl]amino]prop-1-enyl]benzonitrile (CID 103864292) is 4-[(E)-3-[[(2S)-1-hydroxypropan-2-yl]amino]prop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-[[(2S)-1-hydroxypropan-2-yl]amino]prop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-[[(2S)-1-hydroxypropan-2-yl]amino]prop-1-enyl]benzonitrile is C[C@@H](CO)NC/C=C/c1ccc(C#N)cc1.
What is the InChIKey of 4-[(E)-3-[[(2S)-1-hydroxypropan-2-yl]amino]prop-1-enyl]benzonitrile?
The InChIKey is QMFAZGFQBFABTD-VUDBWIFFSA-N. The full InChI is InChI=1S/C13H16N2O/c1-11(10-16)15-8-2-3-12-4-6-13(9-14)7-5-12/h2-7,11,15-16H,8,10H2,1H3/b3-2+/t11-/m0/s1.
What are the key properties of 4-[(E)-3-[[(2S)-1-hydroxypropan-2-yl]amino]prop-1-enyl]benzonitrile?
4-[(E)-3-[[(2S)-1-hydroxypropan-2-yl]amino]prop-1-enyl]benzonitrile has a molecular weight of 216.28 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[[(2S)-1-hydroxypropan-2-yl]amino]prop-1-enyl]benzonitrile is sourced from PubChem (CID 103864292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).