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

C14H20N2O2 — CID 113290988

IUPAC(E)-3-(4-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
SMILESCC(C)[C@@H](CO)NC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C14H20N2O2/c1-10(2)13(9-17)16-14(18)8-5-11-3-6-12(15)7-4-11/h3-8,10,13,17H,9,15H2,1-2H3,(H,16,18)/b8-5+/t13-/m1/s1
InChIKeyJVPWEEZCSZKVFS-OQHXTRMZSA-N
MW248.33 g/mol
LogP1.42
Rot. Bonds5

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

(E)-3-(4-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide (PubChem CID 113290988) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
PubChem CID113290988
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(E)-3-(4-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
SMILESCC(C)[C@@H](CO)NC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C14H20N2O2/c1-10(2)13(9-17)16-14(18)8-5-11-3-6-12(15)7-4-11/h3-8,10,13,17H,9,15H2,1-2H3,(H,16,18)/b8-5+/t13-/m1/s1
InChIKeyJVPWEEZCSZKVFS-OQHXTRMZSA-N
XLogP1.42
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-aminophenyl)-N-(2-methylpentan-3-yl)prop-2-enamide
CID 113290901
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 79253158
(E)-3-(4-aminophenyl)-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide
CID 107218565
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
methyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate
CID 115343095
(E)-3-(4-aminophenyl)-N-[1-(dimethylamino)propan-2-yl]prop-2-enamide
CID 82944929
(E)-3-(4-aminophenyl)-N-heptan-2-ylprop-2-enamide
CID 115342931
(E)-3-(4-aminophenyl)-N-(1-ethoxypropan-2-yl)prop-2-enamide
CID 113290911
2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-N-ethyl-N-methylpropanamide
CID 103109148
(E)-3-(4-aminophenyl)-N-(1-phenylpropan-2-yl)prop-2-enamide
CID 115344062
(E)-3-(4-aminophenyl)-N-[1-(diethylamino)propan-2-yl]prop-2-enamide
CID 115343884

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide (CID 113290988) is (E)-3-(4-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide is CC(C)[C@@H](CO)NC(=O)/C=C/c1ccc(N)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide?
The InChIKey is JVPWEEZCSZKVFS-OQHXTRMZSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10(2)13(9-17)16-14(18)8-5-11-3-6-12(15)7-4-11/h3-8,10,13,17H,9,15H2,1-2H3,(H,16,18)/b8-5+/t13-/m1/s1.
What are the key properties of (E)-3-(4-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide?
(E)-3-(4-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide has a molecular weight of 248.33 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide is sourced from PubChem (CID 113290988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).