N-[2-(3,4-dihydroxyphenyl)ethyl]-2-methylprop-2-enamide

C12H15NO3 — CID 45093680

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C12H15NO3/c1-8(2)12(16)13-6-5-9-3-4-10(14)11(15)7-9/h3-4,7,14-15H,1,5-6H2,2H3,(H,13,16)
InChIKeyNQIMONOHVBBZKE-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.33
Rot. Bonds4

About N-[2-(3,4-dihydroxyphenyl)ethyl]-2-methylprop-2-enamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-2-methylprop-2-enamide (PubChem CID 45093680) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-2-methylprop-2-enamide
PubChem CID45093680
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C12H15NO3/c1-8(2)12(16)13-6-5-9-3-4-10(14)11(15)7-9/h3-4,7,14-15H,1,5-6H2,2H3,(H,13,16)
InChIKeyNQIMONOHVBBZKE-UHFFFAOYSA-N
XLogP1.33
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Epinine
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N-Caffeoyltyramine
CID 9994897
N-Acetyldopamine
CID 100526
4-(2-Azaniumylethyl)-2-hydroxyphenolate
CID 177477135
N-Acetyltyramine
CID 121051
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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-methylprop-2-enamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-methylprop-2-enamide (CID 45093680) is N-[2-(3,4-dihydroxyphenyl)ethyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-methylprop-2-enamide?
The InChIKey is NQIMONOHVBBZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8(2)12(16)13-6-5-9-3-4-10(14)11(15)7-9/h3-4,7,14-15H,1,5-6H2,2H3,(H,13,16).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-methylprop-2-enamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-methylprop-2-enamide has a molecular weight of 221.26 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-methylprop-2-enamide is sourced from PubChem (CID 45093680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).