(E)-3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-phenylprop-2-enenitrile

C15H20N2O — CID 141311130

IUPAC(E)-3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-phenylprop-2-enenitrile
SMILESCC(C)C[C@@H](CO)N/C(=C/C#N)c1ccccc1
InChIInChI=1S/C15H20N2O/c1-12(2)10-14(11-18)17-15(8-9-16)13-6-4-3-5-7-13/h3-8,12,14,17-18H,10-11H2,1-2H3/b15-8+/t14-/m0/s1
InChIKeyVRVGKNOCVVRENB-GFKDLEGOSA-N
MW244.34 g/mol
LogP2.55
Rot. Bonds6

About (E)-3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-phenylprop-2-enenitrile

(E)-3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-phenylprop-2-enenitrile (PubChem CID 141311130) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is (E)-3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-phenylprop-2-enenitrile
PubChem CID141311130
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name(E)-3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-phenylprop-2-enenitrile
SMILESCC(C)C[C@@H](CO)N/C(=C/C#N)c1ccccc1
InChIInChI=1S/C15H20N2O/c1-12(2)10-14(11-18)17-15(8-9-16)13-6-4-3-5-7-13/h3-8,12,14,17-18H,10-11H2,1-2H3/b15-8+/t14-/m0/s1
InChIKeyVRVGKNOCVVRENB-GFKDLEGOSA-N
XLogP2.55
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

N-(1-hydroxy-4-methylpentan-2-yl)-3-phenylprop-2-ynamide
CID 61245293
(Z)-4-methyl-3-phenylpent-2-enenitrile
CID 23262622
(E)-4-methyl-3-phenylpent-2-enenitrile
CID 13354635
(2S)-2-(benzylamino)-4-methylpentan-1-ol
CID 11298719
3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide
CID 61245487
N-(1-hydroxy-4-methylpentan-2-yl)-2-phenylbenzamide
CID 131985605
N-(1-hydroxy-4-methylpentan-2-yl)-2-phenoxyacetamide
CID 61245289
(2S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-(methylamino)-3-phenylpropanamide
CID 70540620
N-[2-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxo-1-phenylethyl]-2,2-diphenylacetamide
CID 45370794
N-(1-hydroxy-4-methylpentan-2-yl)-1-phenylcyclopropane-1-carboxamide
CID 61246338
N-(1-hydroxy-4-methylpentan-2-yl)pyridine-3-carboxamide
CID 61246175
3-(2-ethoxyphenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide
CID 61247353

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-phenylprop-2-enenitrile?
The IUPAC name of (E)-3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-phenylprop-2-enenitrile (CID 141311130) is (E)-3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-phenylprop-2-enenitrile?
The canonical SMILES for (E)-3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-phenylprop-2-enenitrile is CC(C)C[C@@H](CO)N/C(=C/C#N)c1ccccc1.
What is the InChIKey of (E)-3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-phenylprop-2-enenitrile?
The InChIKey is VRVGKNOCVVRENB-GFKDLEGOSA-N. The full InChI is InChI=1S/C15H20N2O/c1-12(2)10-14(11-18)17-15(8-9-16)13-6-4-3-5-7-13/h3-8,12,14,17-18H,10-11H2,1-2H3/b15-8+/t14-/m0/s1.
What are the key properties of (E)-3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-phenylprop-2-enenitrile?
(E)-3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-phenylprop-2-enenitrile has a molecular weight of 244.34 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-phenylprop-2-enenitrile is sourced from PubChem (CID 141311130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).