4-[(5-bromo-2-methoxyanilino)methyl]benzene-1,2-diol

C14H14BrNO3 — CID 61059476

IUPAC4-[(5-bromo-2-methoxyanilino)methyl]benzene-1,2-diol
SMILESCOc1ccc(Br)cc1NCc1ccc(O)c(O)c1
InChIInChI=1S/C14H14BrNO3/c1-19-14-5-3-10(15)7-11(14)16-8-9-2-4-12(17)13(18)6-9/h2-7,16-18H,8H2,1H3
InChIKeyOPLYGEYAGVENFQ-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.48
Rot. Bonds4

About 4-[(5-bromo-2-methoxyanilino)methyl]benzene-1,2-diol

4-[(5-bromo-2-methoxyanilino)methyl]benzene-1,2-diol (PubChem CID 61059476) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 4-[(5-bromo-2-methoxyanilino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(5-bromo-2-methoxyanilino)methyl]benzene-1,2-diol
PubChem CID61059476
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name4-[(5-bromo-2-methoxyanilino)methyl]benzene-1,2-diol
SMILESCOc1ccc(Br)cc1NCc1ccc(O)c(O)c1
InChIInChI=1S/C14H14BrNO3/c1-19-14-5-3-10(15)7-11(14)16-8-9-2-4-12(17)13(18)6-9/h2-7,16-18H,8H2,1H3
InChIKeyOPLYGEYAGVENFQ-UHFFFAOYSA-N
XLogP3.48
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-bromo-2-methylanilino)methyl]-2-methoxyphenol
CID 43729448
5-bromo-N-[(4-fluoro-3-methylphenyl)methyl]-2-methoxyaniline
CID 62122161
2-bromo-4-[(2-methoxy-5-methylanilino)methyl]phenol
CID 63046876
5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile
CID 65341007
4-[(5-bromo-2-iodoanilino)methyl]benzene-1,2-diol
CID 114259322
4-[(5-bromo-2-methoxyanilino)methyl]benzamide
CID 61059474
5-bromo-N-[(4-ethoxyphenyl)methyl]-2-methoxyaniline
CID 61060250
5-bromo-N-(1H-indol-5-ylmethyl)-2-methoxyaniline
CID 102910483
5-bromo-N-[(5-bromothiophen-3-yl)methyl]-2-methoxyaniline
CID 61059947
2,4-dibromo-N-[(3,4-dimethoxyphenyl)methyl]aniline
CID 43683051
4-[(2,5-dimethoxyanilino)methyl]-2-fluorophenol
CID 107685258
N'-(5-bromo-2-methoxyphenyl)-N-methylmethanediamine
CID 115226503

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-methoxyanilino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(5-bromo-2-methoxyanilino)methyl]benzene-1,2-diol (CID 61059476) is 4-[(5-bromo-2-methoxyanilino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(5-bromo-2-methoxyanilino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(5-bromo-2-methoxyanilino)methyl]benzene-1,2-diol is COc1ccc(Br)cc1NCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[(5-bromo-2-methoxyanilino)methyl]benzene-1,2-diol?
The InChIKey is OPLYGEYAGVENFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-19-14-5-3-10(15)7-11(14)16-8-9-2-4-12(17)13(18)6-9/h2-7,16-18H,8H2,1H3.
What are the key properties of 4-[(5-bromo-2-methoxyanilino)methyl]benzene-1,2-diol?
4-[(5-bromo-2-methoxyanilino)methyl]benzene-1,2-diol has a molecular weight of 324.17 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-methoxyanilino)methyl]benzene-1,2-diol is sourced from PubChem (CID 61059476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).