4-[[3-(3-hydroxypropyl)anilino]methyl]benzene-1,2,3-triol

C16H19NO4 — CID 107730994

IUPAC4-[[3-(3-hydroxypropyl)anilino]methyl]benzene-1,2,3-triol
SMILESOCCCc1cccc(NCc2ccc(O)c(O)c2O)c1
InChIInChI=1S/C16H19NO4/c18-8-2-4-11-3-1-5-13(9-11)17-10-12-6-7-14(19)16(21)15(12)20/h1,3,5-7,9,17-21H,2,4,8,10H2
InChIKeyYJJXVDZMHSASMY-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.34
Rot. Bonds6

About 4-[[3-(3-hydroxypropyl)anilino]methyl]benzene-1,2,3-triol

4-[[3-(3-hydroxypropyl)anilino]methyl]benzene-1,2,3-triol (PubChem CID 107730994) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[[3-(3-hydroxypropyl)anilino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[3-(3-hydroxypropyl)anilino]methyl]benzene-1,2,3-triol
PubChem CID107730994
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name4-[[3-(3-hydroxypropyl)anilino]methyl]benzene-1,2,3-triol
SMILESOCCCc1cccc(NCc2ccc(O)c(O)c2O)c1
InChIInChI=1S/C16H19NO4/c18-8-2-4-11-3-1-5-13(9-11)17-10-12-6-7-14(19)16(21)15(12)20/h1,3,5-7,9,17-21H,2,4,8,10H2
InChIKeyYJJXVDZMHSASMY-UHFFFAOYSA-N
XLogP2.34
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-hydroxypropyl)anilino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[3-(3-hydroxypropyl)anilino]methyl]benzene-1,2,3-triol (CID 107730994) is 4-[[3-(3-hydroxypropyl)anilino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[3-(3-hydroxypropyl)anilino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[3-(3-hydroxypropyl)anilino]methyl]benzene-1,2,3-triol is OCCCc1cccc(NCc2ccc(O)c(O)c2O)c1.
What is the InChIKey of 4-[[3-(3-hydroxypropyl)anilino]methyl]benzene-1,2,3-triol?
The InChIKey is YJJXVDZMHSASMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c18-8-2-4-11-3-1-5-13(9-11)17-10-12-6-7-14(19)16(21)15(12)20/h1,3,5-7,9,17-21H,2,4,8,10H2.
What are the key properties of 4-[[3-(3-hydroxypropyl)anilino]methyl]benzene-1,2,3-triol?
4-[[3-(3-hydroxypropyl)anilino]methyl]benzene-1,2,3-triol has a molecular weight of 289.33 g/mol, XLogP of 2.34, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-hydroxypropyl)anilino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 107730994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).