N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide

C15H21NO2 — CID 79253158

IUPACN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)N[C@H](CO)C(C)C)cc1
InChIInChI=1S/C15H21NO2/c1-11(2)14(10-17)16-15(18)9-8-13-6-4-12(3)5-7-13/h4-9,11,14,17H,10H2,1-3H3,(H,16,18)/t14-/m1/s1
InChIKeyFMRQFRSXLZPGNP-CQSZACIVSA-N
MW247.34 g/mol
LogP2.14
Rot. Bonds5

About N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide

N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 79253158) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID79253158
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC NameN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)N[C@H](CO)C(C)C)cc1
InChIInChI=1S/C15H21NO2/c1-11(2)14(10-17)16-15(18)9-8-13-6-4-12(3)5-7-13/h4-9,11,14,17H,10H2,1-3H3,(H,16,18)/t14-/m1/s1
InChIKeyFMRQFRSXLZPGNP-CQSZACIVSA-N
XLogP2.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 113290988
3-[4-(dimethylamino)phenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252202
3-(4-ethoxyphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252983
(Z)-3-(4-methylphenyl)-N-propan-2-ylprop-2-enamide
CID 92898615
3-(2,4-dimethylphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79253091
(E)-N-[(2R)-butan-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 897562
(E)-3-(4-aminophenyl)-N-(2-methylpentan-3-yl)prop-2-enamide
CID 113290901
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(3-methoxyphenyl)prop-2-enamide
CID 79252669
(E)-3-(4-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 898567
(E)-3-(4-methylphenyl)-N-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 2180886
3-(5-bromothiophen-2-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252920
(E)-3-(4-aminophenyl)-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide
CID 107218565

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide (CID 79253158) is N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(C=CC(=O)N[C@H](CO)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is FMRQFRSXLZPGNP-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11(2)14(10-17)16-15(18)9-8-13-6-4-12(3)5-7-13/h4-9,11,14,17H,10H2,1-3H3,(H,16,18)/t14-/m1/s1.
What are the key properties of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide?
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 247.34 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 79253158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).