4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethoxyphenol

C15H16ClNO4 — CID 107678634

IUPAC4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(CNc2ccc(O)c(Cl)c2)cc(OC)c1O
InChIInChI=1S/C15H16ClNO4/c1-20-13-5-9(6-14(21-2)15(13)19)8-17-10-3-4-12(18)11(16)7-10/h3-7,17-19H,8H2,1-2H3
InChIKeyCLKCUVJVOBIRCQ-UHFFFAOYSA-N
MW309.75 g/mol
LogP3.38
Rot. Bonds5

About 4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethoxyphenol

4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethoxyphenol (PubChem CID 107678634) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is 4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethoxyphenol
PubChem CID107678634
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(CNc2ccc(O)c(Cl)c2)cc(OC)c1O
InChIInChI=1S/C15H16ClNO4/c1-20-13-5-9(6-14(21-2)15(13)19)8-17-10-3-4-12(18)11(16)7-10/h3-7,17-19H,8H2,1-2H3
InChIKeyCLKCUVJVOBIRCQ-UHFFFAOYSA-N
XLogP3.38
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[(3-chloro-4-fluoroanilino)methyl]-6-methoxyphenol
CID 83454430
4-[(3-hydroxy-4-methylanilino)methyl]-2,6-dimethoxyphenol
CID 107700768
4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethylphenol
CID 107677940
4-[(3-chloroanilino)methyl]-2,6-dimethoxyphenol
CID 28615702
2-chloro-4-[(2-methoxyphenyl)methylamino]phenol
CID 107678386
2-chloro-4-[(2-methoxy-5-methylphenyl)methylamino]phenol
CID 107677911
4-[(3,5-dichloro-4-fluoroanilino)methyl]-2-methoxyphenol
CID 107572501
4-[(4-tert-butylphenyl)methylamino]-2-chlorophenol
CID 107678593
4-[(3-hydroxy-4-methoxyanilino)methyl]-2-methoxyphenol
CID 43743646
2-bromo-4-[(4-chloro-3-methoxyanilino)methyl]phenol
CID 107621009
2-bromo-4-[(3-hydroxy-4-methylanilino)methyl]-6-methoxyphenol
CID 107700951
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-chlorobenzonitrile
CID 43686817

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethoxyphenol (CID 107678634) is 4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethoxyphenol is COc1cc(CNc2ccc(O)c(Cl)c2)cc(OC)c1O.
What is the InChIKey of 4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethoxyphenol?
The InChIKey is CLKCUVJVOBIRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4/c1-20-13-5-9(6-14(21-2)15(13)19)8-17-10-3-4-12(18)11(16)7-10/h3-7,17-19H,8H2,1-2H3.
What are the key properties of 4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethoxyphenol?
4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethoxyphenol has a molecular weight of 309.75 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 107678634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).