3-[(5-chloro-2-ethoxyanilino)methyl]benzene-1,2-diol

C15H16ClNO3 — CID 61319929

IUPAC3-[(5-chloro-2-ethoxyanilino)methyl]benzene-1,2-diol
SMILESCCOc1ccc(Cl)cc1NCc1cccc(O)c1O
InChIInChI=1S/C15H16ClNO3/c1-2-20-14-7-6-11(16)8-12(14)17-9-10-4-3-5-13(18)15(10)19/h3-8,17-19H,2,9H2,1H3
InChIKeyCHNWVWZXLQABRZ-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.76
Rot. Bonds5

About 3-[(5-chloro-2-ethoxyanilino)methyl]benzene-1,2-diol

3-[(5-chloro-2-ethoxyanilino)methyl]benzene-1,2-diol (PubChem CID 61319929) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 3-[(5-chloro-2-ethoxyanilino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(5-chloro-2-ethoxyanilino)methyl]benzene-1,2-diol
PubChem CID61319929
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name3-[(5-chloro-2-ethoxyanilino)methyl]benzene-1,2-diol
SMILESCCOc1ccc(Cl)cc1NCc1cccc(O)c1O
InChIInChI=1S/C15H16ClNO3/c1-2-20-14-7-6-11(16)8-12(14)17-9-10-4-3-5-13(18)15(10)19/h3-8,17-19H,2,9H2,1H3
InChIKeyCHNWVWZXLQABRZ-UHFFFAOYSA-N
XLogP3.76
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[(5-chloro-2-ethoxyanilino)methyl]phenol
CID 54865428
3-[(5-chloro-2-methoxyanilino)methyl]benzene-1,2-diol
CID 61319274
5-chloro-N-[(5-chloro-2-fluorophenyl)methyl]-2-ethoxyaniline
CID 114842110
3-[(5-chloro-2-ethoxyanilino)methyl]phenol
CID 54865545
4-chloro-2-[(3-ethoxy-2-hydroxyphenyl)methylamino]benzonitrile
CID 43681633
5-chloro-2-ethoxy-N-[(3-fluorophenyl)methyl]aniline
CID 54865430
2-[(3-chloro-4-ethoxyanilino)methyl]-6-fluorophenol
CID 115951574
4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile
CID 61319496
5-chloro-N-[(2-ethoxyphenyl)methyl]-2-methylaniline
CID 894349
N-[(4-bromo-2-fluorophenyl)methyl]-5-chloro-2-ethoxyaniline
CID 63450944
4-[(5-chloro-2-methoxyanilino)methyl]-2-ethoxyphenol
CID 28514732
2-[(2-chloro-4-methylanilino)methyl]-6-ethoxyphenol
CID 28967743

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-ethoxyanilino)methyl]benzene-1,2-diol?
The IUPAC name of 3-[(5-chloro-2-ethoxyanilino)methyl]benzene-1,2-diol (CID 61319929) is 3-[(5-chloro-2-ethoxyanilino)methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(5-chloro-2-ethoxyanilino)methyl]benzene-1,2-diol?
The canonical SMILES for 3-[(5-chloro-2-ethoxyanilino)methyl]benzene-1,2-diol is CCOc1ccc(Cl)cc1NCc1cccc(O)c1O.
What is the InChIKey of 3-[(5-chloro-2-ethoxyanilino)methyl]benzene-1,2-diol?
The InChIKey is CHNWVWZXLQABRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-2-20-14-7-6-11(16)8-12(14)17-9-10-4-3-5-13(18)15(10)19/h3-8,17-19H,2,9H2,1H3.
What are the key properties of 3-[(5-chloro-2-ethoxyanilino)methyl]benzene-1,2-diol?
3-[(5-chloro-2-ethoxyanilino)methyl]benzene-1,2-diol has a molecular weight of 293.75 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-ethoxyanilino)methyl]benzene-1,2-diol is sourced from PubChem (CID 61319929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).