N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethylbut-2-enamide

C15H21NO2 — CID 11184213

IUPACN-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethylbut-2-enamide
SMILESCC(C)=CC(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C15H21NO2/c1-11(2)10-14(17)16(4)12(3)15(18)13-8-6-5-7-9-13/h5-10,12,15,18H,1-4H3/t12-,15+/m0/s1
InChIKeyVCXPASUOIMTRKV-SWLSCSKDSA-N
MW247.34 g/mol
LogP2.53
Rot. Bonds4

About N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethylbut-2-enamide

N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethylbut-2-enamide (PubChem CID 11184213) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethylbut-2-enamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethylbut-2-enamide
PubChem CID11184213
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC NameN-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethylbut-2-enamide
SMILESCC(C)=CC(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C15H21NO2/c1-11(2)10-14(17)16(4)12(3)15(18)13-8-6-5-7-9-13/h5-10,12,15,18H,1-4H3/t12-,15+/m0/s1
InChIKeyVCXPASUOIMTRKV-SWLSCSKDSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethylbut-2-enamide?
The IUPAC name of N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethylbut-2-enamide (CID 11184213) is N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethylbut-2-enamide.
What is the SMILES notation for N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethylbut-2-enamide?
The canonical SMILES for N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethylbut-2-enamide is CC(C)=CC(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1.
What is the InChIKey of N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethylbut-2-enamide?
The InChIKey is VCXPASUOIMTRKV-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11(2)10-14(17)16(4)12(3)15(18)13-8-6-5-7-9-13/h5-10,12,15,18H,1-4H3/t12-,15+/m0/s1.
What are the key properties of N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethylbut-2-enamide?
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethylbut-2-enamide has a molecular weight of 247.34 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,3-dimethylbut-2-enamide is sourced from PubChem (CID 11184213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).