4-(2-aminoethyl)benzene-1,2-diol;N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide

C19H24N2O5 — CID 175123795

IUPAC4-(2-aminoethyl)benzene-1,2-diol;N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
SMILESC=CC(=O)NCCc1ccc(O)c(O)c1.NCCc1ccc(O)c(O)c1
InChIInChI=1S/C11H13NO3.C8H11NO2/c1-2-11(15)12-6-5-8-3-4-9(13)10(14)7-8;9-4-3-6-1-2-7(10)8(11)5-6/h2-4,7,13-14H,1,5-6H2,(H,12,15);1-2,5,10-11H,3-4,9H2
InChIKeyXHUXKPFKCTYHKB-UHFFFAOYSA-N
MW360.41 g/mol
LogP1.54
Rot. Bonds6

About 4-(2-aminoethyl)benzene-1,2-diol;N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide

4-(2-aminoethyl)benzene-1,2-diol;N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide (PubChem CID 175123795) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-(2-aminoethyl)benzene-1,2-diol;N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name4-(2-aminoethyl)benzene-1,2-diol;N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
PubChem CID175123795
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name4-(2-aminoethyl)benzene-1,2-diol;N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
SMILESC=CC(=O)NCCc1ccc(O)c(O)c1.NCCc1ccc(O)c(O)c1
InChIInChI=1S/C11H13NO3.C8H11NO2/c1-2-11(15)12-6-5-8-3-4-9(13)10(14)7-8;9-4-3-6-1-2-7(10)8(11)5-6/h2-4,7,13-14H,1,5-6H2,(H,12,15);1-2,5,10-11H,3-4,9H2
InChIKeyXHUXKPFKCTYHKB-UHFFFAOYSA-N
XLogP1.54
TPSA136.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.41
LogP ≤ 51.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

4-(2-aminoethyl)benzene-1,2-diol;ethane-1,2-diol;prop-2-enoic acid
CID 174886468
CID 159860777
CID 159860777
4-(2-aminoethyl)benzene-1,2-diol;nickel
CID 175198518
4-(2-aminoethyl)benzene-1,2-diol;methane
CID 175755753
strontium;4-(2-aminoethyl)benzene-1,2-diol;hydride
CID 174942711
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 124585125
N-[2-(3-chlorophenyl)ethyl]prop-2-enamide
CID 43616522
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxypropanamide
CID 69294862
N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]prop-2-enamide
CID 22754679
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 158723179
N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
N-[2-[4-hydroxy-3-[(2-nitrophenyl)methoxy]phenyl]ethyl]prop-2-enamide
CID 102197407

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)benzene-1,2-diol;N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of 4-(2-aminoethyl)benzene-1,2-diol;N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide (CID 175123795) is 4-(2-aminoethyl)benzene-1,2-diol;N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for 4-(2-aminoethyl)benzene-1,2-diol;N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for 4-(2-aminoethyl)benzene-1,2-diol;N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide is C=CC(=O)NCCc1ccc(O)c(O)c1.NCCc1ccc(O)c(O)c1.
What is the InChIKey of 4-(2-aminoethyl)benzene-1,2-diol;N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide?
The InChIKey is XHUXKPFKCTYHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3.C8H11NO2/c1-2-11(15)12-6-5-8-3-4-9(13)10(14)7-8;9-4-3-6-1-2-7(10)8(11)5-6/h2-4,7,13-14H,1,5-6H2,(H,12,15);1-2,5,10-11H,3-4,9H2.
What are the key properties of 4-(2-aminoethyl)benzene-1,2-diol;N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide?
4-(2-aminoethyl)benzene-1,2-diol;N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide has a molecular weight of 360.41 g/mol, XLogP of 1.54, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)benzene-1,2-diol;N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 175123795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).