(E)-3-(5-amino-2-hydroxyphenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide

C13H18N2O3 — CID 22034692

IUPAC(E)-3-(5-amino-2-hydroxyphenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
SMILESCCC(CO)NC(=O)/C=C/c1cc(N)ccc1O
InChIInChI=1S/C13H18N2O3/c1-2-11(8-16)15-13(18)6-3-9-7-10(14)4-5-12(9)17/h3-7,11,16-17H,2,8,14H2,1H3,(H,15,18)/b6-3+
InChIKeyNNUPEBZWURJRPE-ZZXKWVIFSA-N
MW250.30 g/mol
LogP0.87
Rot. Bonds5

About (E)-3-(5-amino-2-hydroxyphenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide

(E)-3-(5-amino-2-hydroxyphenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide (PubChem CID 22034692) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (E)-3-(5-amino-2-hydroxyphenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-amino-2-hydroxyphenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
PubChem CID22034692
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(E)-3-(5-amino-2-hydroxyphenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
SMILESCCC(CO)NC(=O)/C=C/c1cc(N)ccc1O
InChIInChI=1S/C13H18N2O3/c1-2-11(8-16)15-13(18)6-3-9-7-10(14)4-5-12(9)17/h3-7,11,16-17H,2,8,14H2,1H3,(H,15,18)/b6-3+
InChIKeyNNUPEBZWURJRPE-ZZXKWVIFSA-N
XLogP0.87
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-amino-2-hydroxyphenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 22034679
2-[[(E)-3-(5-amino-2-hydroxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanamide;hydrochloride
CID 22034703
2-[[(E)-3-(5-amino-2-hydroxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 22034667
(E)-3-(2,5-dichlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 104981592
(E)-3-(2-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93040792
(E)-3-(2,5-diaminophenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide;hydrochloride
CID 23431721
(E)-3-(5-amino-2-hydroxyphenyl)-N-(4-aminophenyl)prop-2-enamide
CID 12067437
(Z)-N-[(2R)-1-hydroxybutan-2-yl]-3-phenylprop-2-enamide
CID 92526114
(E)-3-(3,5-dichlorophenyl)-N-[(2R)-1-hydroxybutan-2-yl]prop-2-enamide
CID 113351938
(E)-N-[(2S)-1-hydroxybutan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 104981086
(E)-N-[(2R)-1-hydroxybutan-2-yl]-3-pyridin-3-ylprop-2-enamide
CID 103919982
(E)-3-(1-benzofuran-2-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 110886328

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-amino-2-hydroxyphenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-amino-2-hydroxyphenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide (CID 22034692) is (E)-3-(5-amino-2-hydroxyphenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-amino-2-hydroxyphenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-amino-2-hydroxyphenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide is CCC(CO)NC(=O)/C=C/c1cc(N)ccc1O.
What is the InChIKey of (E)-3-(5-amino-2-hydroxyphenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide?
The InChIKey is NNUPEBZWURJRPE-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-11(8-16)15-13(18)6-3-9-7-10(14)4-5-12(9)17/h3-7,11,16-17H,2,8,14H2,1H3,(H,15,18)/b6-3+.
What are the key properties of (E)-3-(5-amino-2-hydroxyphenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide?
(E)-3-(5-amino-2-hydroxyphenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide has a molecular weight of 250.30 g/mol, XLogP of 0.87, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-amino-2-hydroxyphenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide is sourced from PubChem (CID 22034692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).