2-(aminomethyl)-6-bromo-4-chloro-3,5-dimethoxyphenol;hydrochloride

C9H12BrCl2NO3 — CID 45259840

IUPAC2-(aminomethyl)-6-bromo-4-chloro-3,5-dimethoxyphenol;hydrochloride
SMILESCOc1c(Cl)c(OC)c(CN)c(O)c1Br.Cl
InChIInChI=1S/C9H11BrClNO3.ClH/c1-14-8-4(3-12)7(13)5(10)9(15-2)6(8)11;/h13H,3,12H2,1-2H3;1H
InChIKeyMMTUMAMINKRXQQ-UHFFFAOYSA-N
MW333.01 g/mol
LogP2.71
Rot. Bonds3

About 2-(aminomethyl)-6-bromo-4-chloro-3,5-dimethoxyphenol;hydrochloride

2-(aminomethyl)-6-bromo-4-chloro-3,5-dimethoxyphenol;hydrochloride (PubChem CID 45259840) has the molecular formula C9H12BrCl2NO3 and a molecular weight of 333.01 g/mol. Its IUPAC name is 2-(aminomethyl)-6-bromo-4-chloro-3,5-dimethoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-6-bromo-4-chloro-3,5-dimethoxyphenol;hydrochloride
PubChem CID45259840
Molecular FormulaC9H12BrCl2NO3
Molecular Weight333.01 g/mol
Exact Mass330.94
IUPAC Name2-(aminomethyl)-6-bromo-4-chloro-3,5-dimethoxyphenol;hydrochloride
SMILESCOc1c(Cl)c(OC)c(CN)c(O)c1Br.Cl
InChIInChI=1S/C9H11BrClNO3.ClH/c1-14-8-4(3-12)7(13)5(10)9(15-2)6(8)11;/h13H,3,12H2,1-2H3;1H
InChIKeyMMTUMAMINKRXQQ-UHFFFAOYSA-N
XLogP2.71
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.01
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(aminomethyl)-6-bromo-4-chloro-3,5-dimethoxyphenol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-6-bromo-4-chloro-3,5-dimethoxyphenol;hydrochloride (CID 45259840) is 2-(aminomethyl)-6-bromo-4-chloro-3,5-dimethoxyphenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-6-bromo-4-chloro-3,5-dimethoxyphenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-6-bromo-4-chloro-3,5-dimethoxyphenol;hydrochloride is COc1c(Cl)c(OC)c(CN)c(O)c1Br.Cl.
What is the InChIKey of 2-(aminomethyl)-6-bromo-4-chloro-3,5-dimethoxyphenol;hydrochloride?
The InChIKey is MMTUMAMINKRXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClNO3.ClH/c1-14-8-4(3-12)7(13)5(10)9(15-2)6(8)11;/h13H,3,12H2,1-2H3;1H.
What are the key properties of 2-(aminomethyl)-6-bromo-4-chloro-3,5-dimethoxyphenol;hydrochloride?
2-(aminomethyl)-6-bromo-4-chloro-3,5-dimethoxyphenol;hydrochloride has a molecular weight of 333.01 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-bromo-4-chloro-3,5-dimethoxyphenol;hydrochloride is sourced from PubChem (CID 45259840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).