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

C14H14BrNO3 — CID 103952954

IUPAC4-[(5-bromo-2-methylanilino)methyl]benzene-1,2,3-triol
SMILESCc1ccc(Br)cc1NCc1ccc(O)c(O)c1O
InChIInChI=1S/C14H14BrNO3/c1-8-2-4-10(15)6-11(8)16-7-9-3-5-12(17)14(19)13(9)18/h2-6,16-19H,7H2,1H3
InChIKeyOVQPFIIUHZYUBJ-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.49
Rot. Bonds3

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

4-[(5-bromo-2-methylanilino)methyl]benzene-1,2,3-triol (PubChem CID 103952954) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 4-[(5-bromo-2-methylanilino)methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(5-bromo-2-methylanilino)methyl]benzene-1,2,3-triol
PubChem CID103952954
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name4-[(5-bromo-2-methylanilino)methyl]benzene-1,2,3-triol
SMILESCc1ccc(Br)cc1NCc1ccc(O)c(O)c1O
InChIInChI=1S/C14H14BrNO3/c1-8-2-4-10(15)6-11(8)16-7-9-3-5-12(17)14(19)13(9)18/h2-6,16-19H,7H2,1H3
InChIKeyOVQPFIIUHZYUBJ-UHFFFAOYSA-N
XLogP3.49
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.49
H-Bond Donors ≤ 54
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

4-[(5-fluoro-2-methylanilino)methyl]benzene-1,2,3-triol
CID 103952997
2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol
CID 43729647
2-[(5-bromo-2-methylanilino)methyl]-4-fluorophenol
CID 103947747
2-bromo-4-[(5-bromo-2-methylanilino)methyl]phenol
CID 60960746
4-bromo-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol
CID 107737917
4-[(5-bromo-2-methylanilino)methyl]-2-methoxyphenol
CID 43729448
5-bromo-N-[(2-chlorophenyl)methyl]-2-methylaniline
CID 43729443
N-[(4-bromo-2-fluorophenyl)methyl]-2,5-dimethylaniline
CID 43242955
5-bromo-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylaniline
CID 43787810
5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2-methylaniline
CID 66161311
4-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol
CID 107738057
2-bromo-6-[(4-bromo-2-methylanilino)methyl]phenol
CID 61390276

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-methylanilino)methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(5-bromo-2-methylanilino)methyl]benzene-1,2,3-triol (CID 103952954) is 4-[(5-bromo-2-methylanilino)methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(5-bromo-2-methylanilino)methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(5-bromo-2-methylanilino)methyl]benzene-1,2,3-triol is Cc1ccc(Br)cc1NCc1ccc(O)c(O)c1O.
What is the InChIKey of 4-[(5-bromo-2-methylanilino)methyl]benzene-1,2,3-triol?
The InChIKey is OVQPFIIUHZYUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-8-2-4-10(15)6-11(8)16-7-9-3-5-12(17)14(19)13(9)18/h2-6,16-19H,7H2,1H3.
What are the key properties of 4-[(5-bromo-2-methylanilino)methyl]benzene-1,2,3-triol?
4-[(5-bromo-2-methylanilino)methyl]benzene-1,2,3-triol has a molecular weight of 324.17 g/mol, XLogP of 3.49, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-methylanilino)methyl]benzene-1,2,3-triol is sourced from PubChem (CID 103952954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).