4-(aminomethyl)benzene-1,2-diol;2-(2-aminophenyl)ethanol

C15H20N2O3 — CID 167575613

IUPAC4-(aminomethyl)benzene-1,2-diol;2-(2-aminophenyl)ethanol
SMILESNCc1ccc(O)c(O)c1.Nc1ccccc1CCO
InChIInChI=1S/C8H11NO.C7H9NO2/c9-8-4-2-1-3-7(8)5-6-10;8-4-5-1-2-6(9)7(10)3-5/h1-4,10H,5-6,9H2;1-3,9-10H,4,8H2
InChIKeyGMJHGECJUPBRRE-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.36
Rot. Bonds3

About 4-(aminomethyl)benzene-1,2-diol;2-(2-aminophenyl)ethanol

4-(aminomethyl)benzene-1,2-diol;2-(2-aminophenyl)ethanol (PubChem CID 167575613) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-(aminomethyl)benzene-1,2-diol;2-(2-aminophenyl)ethanol.

Molecular Properties

Compound Name4-(aminomethyl)benzene-1,2-diol;2-(2-aminophenyl)ethanol
PubChem CID167575613
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name4-(aminomethyl)benzene-1,2-diol;2-(2-aminophenyl)ethanol
SMILESNCc1ccc(O)c(O)c1.Nc1ccccc1CCO
InChIInChI=1S/C8H11NO.C7H9NO2/c9-8-4-2-1-3-7(8)5-6-10;8-4-5-1-2-6(9)7(10)3-5/h1-4,10H,5-6,9H2;1-3,9-10H,4,8H2
InChIKeyGMJHGECJUPBRRE-UHFFFAOYSA-N
XLogP1.36
TPSA112.73 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)benzene-1,2-diol;2-(2-aminophenyl)ethanol?
The IUPAC name of 4-(aminomethyl)benzene-1,2-diol;2-(2-aminophenyl)ethanol (CID 167575613) is 4-(aminomethyl)benzene-1,2-diol;2-(2-aminophenyl)ethanol.
What is the SMILES notation for 4-(aminomethyl)benzene-1,2-diol;2-(2-aminophenyl)ethanol?
The canonical SMILES for 4-(aminomethyl)benzene-1,2-diol;2-(2-aminophenyl)ethanol is NCc1ccc(O)c(O)c1.Nc1ccccc1CCO.
What is the InChIKey of 4-(aminomethyl)benzene-1,2-diol;2-(2-aminophenyl)ethanol?
The InChIKey is GMJHGECJUPBRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO.C7H9NO2/c9-8-4-2-1-3-7(8)5-6-10;8-4-5-1-2-6(9)7(10)3-5/h1-4,10H,5-6,9H2;1-3,9-10H,4,8H2.
What are the key properties of 4-(aminomethyl)benzene-1,2-diol;2-(2-aminophenyl)ethanol?
4-(aminomethyl)benzene-1,2-diol;2-(2-aminophenyl)ethanol has a molecular weight of 276.34 g/mol, XLogP of 1.36, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)benzene-1,2-diol;2-(2-aminophenyl)ethanol is sourced from PubChem (CID 167575613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).