4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol

C15H17NO4 — CID 3027257

IUPAC4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
SMILESOc1ccc(CCNCc2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C15H17NO4/c17-12-3-1-10(7-14(12)19)5-6-16-9-11-2-4-13(18)15(20)8-11/h1-4,7-8,16-20H,5-6,9H2
InChIKeyWHHSKYFOFHBPED-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.84
Rot. Bonds5

About 4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol

4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol (PubChem CID 3027257) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
PubChem CID3027257
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
SMILESOc1ccc(CCNCc2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C15H17NO4/c17-12-3-1-10(7-14(12)19)5-6-16-9-11-2-4-13(18)15(20)8-11/h1-4,7-8,16-20H,5-6,9H2
InChIKeyWHHSKYFOFHBPED-UHFFFAOYSA-N
XLogP1.84
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[(4-hydroxyphenyl)methylamino]ethyl]benzene-1,2-diol;hydrochloride
CID 6366773
4-[(2-hydroxyethylamino)methyl]benzene-1,2-diol
CID 28832999
4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol
CID 28714440
4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol
CID 106841084
3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid
CID 43139941
4-[(3,3,3-trifluoropropylamino)methyl]benzene-1,2-diol
CID 63226391
4-[[2-(dimethylamino)ethylamino]methyl]benzene-1,2-diol
CID 4663866
4-[2-(chloroamino)ethyl]benzene-1,2-diol;hydrate
CID 142760591
2-bromo-4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenol
CID 55146378
4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol
CID 70596996
2-[(3,4-dihydroxyphenyl)methylamino]ethylurea
CID 83111530
4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-fluorophenol
CID 107685294

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol (CID 3027257) is 4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol is Oc1ccc(CCNCc2ccc(O)c(O)c2)cc1O.
What is the InChIKey of 4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol?
The InChIKey is WHHSKYFOFHBPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c17-12-3-1-10(7-14(12)19)5-6-16-9-11-2-4-13(18)15(20)8-11/h1-4,7-8,16-20H,5-6,9H2.
What are the key properties of 4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol?
4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol has a molecular weight of 275.30 g/mol, XLogP of 1.84, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol is sourced from PubChem (CID 3027257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).