(E)-2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide

C10H12N2O3 — CID 78319178

IUPAC(E)-2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESNC/C(=C\c1ccc(O)c(O)c1)C(N)=O
InChIInChI=1S/C10H12N2O3/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,5,11H2,(H2,12,15)/b7-3+
InChIKeyJCMQLNXAKGIOEP-XVNBXDOJSA-N
MW208.22 g/mol
LogP-0.07
Rot. Bonds3

About (E)-2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide

(E)-2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 78319178) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is (E)-2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
PubChem CID78319178
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name(E)-2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESNC/C(=C\c1ccc(O)c(O)c1)C(N)=O
InChIInChI=1S/C10H12N2O3/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,5,11H2,(H2,12,15)/b7-3+
InChIKeyJCMQLNXAKGIOEP-XVNBXDOJSA-N
XLogP-0.07
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide (CID 78319178) is (E)-2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide is NC/C(=C\c1ccc(O)c(O)c1)C(N)=O.
What is the InChIKey of (E)-2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is JCMQLNXAKGIOEP-XVNBXDOJSA-N. The full InChI is InChI=1S/C10H12N2O3/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,5,11H2,(H2,12,15)/b7-3+.
What are the key properties of (E)-2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide?
(E)-2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 208.22 g/mol, XLogP of -0.07, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 78319178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).