[4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate

C15H15NO5 — CID 24853967

IUPAC[4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate
SMILESNCCc1ccc(OC(=O)c2cc(O)c(O)c(O)c2)cc1
InChIInChI=1S/C15H15NO5/c16-6-5-9-1-3-11(4-2-9)21-15(20)10-7-12(17)14(19)13(18)8-10/h1-4,7-8,17-19H,5-6,16H2
InChIKeyNENMOTMXTXAQAJ-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.52
Rot. Bonds4

About [4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate

[4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate (PubChem CID 24853967) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is [4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate
PubChem CID24853967
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name[4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate
SMILESNCCc1ccc(OC(=O)c2cc(O)c(O)c(O)c2)cc1
InChIInChI=1S/C15H15NO5/c16-6-5-9-1-3-11(4-2-9)21-15(20)10-7-12(17)14(19)13(18)8-10/h1-4,7-8,17-19H,5-6,16H2
InChIKeyNENMOTMXTXAQAJ-UHFFFAOYSA-N
XLogP1.52
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.52
H-Bond Donors ≤ 54
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate;2,2,2-trifluoroacetic acid
CID 24853966
[6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate
CID 25157655
[4-(2-aminoethyl)phenyl] hydrogen carbonate;hydrochloride
CID 171616803
[4-(aminomethyl)phenyl] 3,5-diaminobenzoate
CID 174436412
[5-[5-[3-[3-[3-[3-[3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate
CID 159531570
(2-hydroxy-5-methylphenyl) 3,4,5-trihydroxybenzoate
CID 90791517
3-phenylpropyl 3,4,5-trihydroxybenzoate
CID 86058316
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
[4-(aminomethyl)phenyl] 4-butylbenzoate
CID 170875302
[4-(2-aminoethyl)phenyl] N-ethylcarbamate
CID 79337248
(3-chlorophenyl) 3,4,5-trihydroxybenzoate
CID 88595944
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate (CID 24853967) is [4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate is NCCc1ccc(OC(=O)c2cc(O)c(O)c(O)c2)cc1.
What is the InChIKey of [4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate?
The InChIKey is NENMOTMXTXAQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c16-6-5-9-1-3-11(4-2-9)21-15(20)10-7-12(17)14(19)13(18)8-10/h1-4,7-8,17-19H,5-6,16H2.
What are the key properties of [4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate?
[4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate has a molecular weight of 289.29 g/mol, XLogP of 1.52, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoethyl)phenyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 24853967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).