1-[3-(aminomethyl)-5-bromo-4-hydroxyphenyl]ethanone

C9H10BrNO2 — CID 14014489

IUPAC1-[3-(aminomethyl)-5-bromo-4-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(Br)c(O)c(CN)c1
InChIInChI=1S/C9H10BrNO2/c1-5(12)6-2-7(4-11)9(13)8(10)3-6/h2-3,13H,4,11H2,1H3
InChIKeyXBLFRDXQEHHQEA-UHFFFAOYSA-N
MW244.09 g/mol
LogP1.82
Rot. Bonds2

About 1-[3-(aminomethyl)-5-bromo-4-hydroxyphenyl]ethanone

1-[3-(aminomethyl)-5-bromo-4-hydroxyphenyl]ethanone (PubChem CID 14014489) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-5-bromo-4-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)-5-bromo-4-hydroxyphenyl]ethanone
PubChem CID14014489
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name1-[3-(aminomethyl)-5-bromo-4-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(Br)c(O)c(CN)c1
InChIInChI=1S/C9H10BrNO2/c1-5(12)6-2-7(4-11)9(13)8(10)3-6/h2-3,13H,4,11H2,1H3
InChIKeyXBLFRDXQEHHQEA-UHFFFAOYSA-N
XLogP1.82
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-5-bromo-4-hydroxyphenyl]ethanone?
The IUPAC name of 1-[3-(aminomethyl)-5-bromo-4-hydroxyphenyl]ethanone (CID 14014489) is 1-[3-(aminomethyl)-5-bromo-4-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[3-(aminomethyl)-5-bromo-4-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[3-(aminomethyl)-5-bromo-4-hydroxyphenyl]ethanone is CC(=O)c1cc(Br)c(O)c(CN)c1.
What is the InChIKey of 1-[3-(aminomethyl)-5-bromo-4-hydroxyphenyl]ethanone?
The InChIKey is XBLFRDXQEHHQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-5(12)6-2-7(4-11)9(13)8(10)3-6/h2-3,13H,4,11H2,1H3.
What are the key properties of 1-[3-(aminomethyl)-5-bromo-4-hydroxyphenyl]ethanone?
1-[3-(aminomethyl)-5-bromo-4-hydroxyphenyl]ethanone has a molecular weight of 244.09 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-5-bromo-4-hydroxyphenyl]ethanone is sourced from PubChem (CID 14014489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).