4-[(3,5-dimethoxyanilino)methyl]benzene-1,2,3-triol

C15H17NO5 — CID 103952990

IUPAC4-[(3,5-dimethoxyanilino)methyl]benzene-1,2,3-triol
SMILESCOc1cc(NCc2ccc(O)c(O)c2O)cc(OC)c1
InChIInChI=1S/C15H17NO5/c1-20-11-5-10(6-12(7-11)21-2)16-8-9-3-4-13(17)15(19)14(9)18/h3-7,16-19H,8H2,1-2H3
InChIKeyFVKWBNCFZGZURX-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.43
Rot. Bonds5

About 4-[(3,5-dimethoxyanilino)methyl]benzene-1,2,3-triol

4-[(3,5-dimethoxyanilino)methyl]benzene-1,2,3-triol (PubChem CID 103952990) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 4-[(3,5-dimethoxyanilino)methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(3,5-dimethoxyanilino)methyl]benzene-1,2,3-triol
PubChem CID103952990
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name4-[(3,5-dimethoxyanilino)methyl]benzene-1,2,3-triol
SMILESCOc1cc(NCc2ccc(O)c(O)c2O)cc(OC)c1
InChIInChI=1S/C15H17NO5/c1-20-11-5-10(6-12(7-11)21-2)16-8-9-3-4-13(17)15(19)14(9)18/h3-7,16-19H,8H2,1-2H3
InChIKeyFVKWBNCFZGZURX-UHFFFAOYSA-N
XLogP2.43
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Related Compounds

4-[(4-methoxy-2-methylanilino)methyl]benzene-1,2,3-triol
CID 103953018
4-[(4-methoxy-3-methylanilino)methyl]benzene-1,2,3-triol
CID 103952978
4-[(4-bromo-3-methoxyanilino)methyl]benzene-1,2,3-triol
CID 103952983
2,6-dichloro-4-[(2-hydroxy-5-methoxyphenyl)methylamino]phenol
CID 107678999
2-[(4-fluoroanilino)methyl]-5-methoxyphenol
CID 61270048
2-[(3-methoxyanilino)methyl]-4-nitrosophenol
CID 142621590
5-bromo-2-[(4-methoxyanilino)methyl]phenol
CID 86023506
2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid
CID 82861170
3-[(3-ethoxyanilino)methyl]benzene-1,2-diol
CID 61319719
[5-[(3,5-dimethoxyanilino)methyl]furan-2-yl]methanol
CID 64578003
3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline
CID 82857286
4-[[(1-methylpyrazol-4-yl)amino]methyl]benzene-1,2,3-triol
CID 103953341

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethoxyanilino)methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(3,5-dimethoxyanilino)methyl]benzene-1,2,3-triol (CID 103952990) is 4-[(3,5-dimethoxyanilino)methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(3,5-dimethoxyanilino)methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(3,5-dimethoxyanilino)methyl]benzene-1,2,3-triol is COc1cc(NCc2ccc(O)c(O)c2O)cc(OC)c1.
What is the InChIKey of 4-[(3,5-dimethoxyanilino)methyl]benzene-1,2,3-triol?
The InChIKey is FVKWBNCFZGZURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-20-11-5-10(6-12(7-11)21-2)16-8-9-3-4-13(17)15(19)14(9)18/h3-7,16-19H,8H2,1-2H3.
What are the key properties of 4-[(3,5-dimethoxyanilino)methyl]benzene-1,2,3-triol?
4-[(3,5-dimethoxyanilino)methyl]benzene-1,2,3-triol has a molecular weight of 291.30 g/mol, XLogP of 2.43, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethoxyanilino)methyl]benzene-1,2,3-triol is sourced from PubChem (CID 103952990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).