2-(aminomethyl)-5,6-dichloro-3,4-dimethylphenol;hydrobromide

C9H12BrCl2NO — CID 45264165

IUPAC2-(aminomethyl)-5,6-dichloro-3,4-dimethylphenol;hydrobromide
SMILESBr.Cc1c(C)c(CN)c(O)c(Cl)c1Cl
InChIInChI=1S/C9H11Cl2NO.BrH/c1-4-5(2)7(10)8(11)9(13)6(4)3-12;/h13H,3,12H2,1-2H3;1H
InChIKeyLEWKIGBGHPTBEW-UHFFFAOYSA-N
MW301.01 g/mol
LogP3.35
Rot. Bonds1

About 2-(aminomethyl)-5,6-dichloro-3,4-dimethylphenol;hydrobromide

2-(aminomethyl)-5,6-dichloro-3,4-dimethylphenol;hydrobromide (PubChem CID 45264165) has the molecular formula C9H12BrCl2NO and a molecular weight of 301.01 g/mol. Its IUPAC name is 2-(aminomethyl)-5,6-dichloro-3,4-dimethylphenol;hydrobromide.

Molecular Properties

Compound Name2-(aminomethyl)-5,6-dichloro-3,4-dimethylphenol;hydrobromide
PubChem CID45264165
Molecular FormulaC9H12BrCl2NO
Molecular Weight301.01 g/mol
Exact Mass298.95
IUPAC Name2-(aminomethyl)-5,6-dichloro-3,4-dimethylphenol;hydrobromide
SMILESBr.Cc1c(C)c(CN)c(O)c(Cl)c1Cl
InChIInChI=1S/C9H11Cl2NO.BrH/c1-4-5(2)7(10)8(11)9(13)6(4)3-12;/h13H,3,12H2,1-2H3;1H
InChIKeyLEWKIGBGHPTBEW-UHFFFAOYSA-N
XLogP3.35
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.01
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-5,6-dichloro-3,4-dimethylphenol;hydrobromide?
The IUPAC name of 2-(aminomethyl)-5,6-dichloro-3,4-dimethylphenol;hydrobromide (CID 45264165) is 2-(aminomethyl)-5,6-dichloro-3,4-dimethylphenol;hydrobromide.
What is the SMILES notation for 2-(aminomethyl)-5,6-dichloro-3,4-dimethylphenol;hydrobromide?
The canonical SMILES for 2-(aminomethyl)-5,6-dichloro-3,4-dimethylphenol;hydrobromide is Br.Cc1c(C)c(CN)c(O)c(Cl)c1Cl.
What is the InChIKey of 2-(aminomethyl)-5,6-dichloro-3,4-dimethylphenol;hydrobromide?
The InChIKey is LEWKIGBGHPTBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2NO.BrH/c1-4-5(2)7(10)8(11)9(13)6(4)3-12;/h13H,3,12H2,1-2H3;1H.
What are the key properties of 2-(aminomethyl)-5,6-dichloro-3,4-dimethylphenol;hydrobromide?
2-(aminomethyl)-5,6-dichloro-3,4-dimethylphenol;hydrobromide has a molecular weight of 301.01 g/mol, XLogP of 3.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5,6-dichloro-3,4-dimethylphenol;hydrobromide is sourced from PubChem (CID 45264165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).