2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(chloromethyl)ethanamine

C13H19BrClNO — CID 115263438

IUPAC2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(chloromethyl)ethanamine
SMILESCOc1c(C)c(C)c(Br)c(C)c1CCNCCl
InChIInChI=1S/C13H19BrClNO/c1-8-9(2)13(17-4)11(5-6-16-7-15)10(3)12(8)14/h16H,5-7H2,1-4H3
InChIKeyJUXPFGUIXVYUQI-UHFFFAOYSA-N
MW320.66 g/mol
LogP3.71
Rot. Bonds5

About 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(chloromethyl)ethanamine

2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(chloromethyl)ethanamine (PubChem CID 115263438) has the molecular formula C13H19BrClNO and a molecular weight of 320.66 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(chloromethyl)ethanamine.

Molecular Properties

Compound Name2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(chloromethyl)ethanamine
PubChem CID115263438
Molecular FormulaC13H19BrClNO
Molecular Weight320.66 g/mol
Exact Mass319.03
IUPAC Name2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(chloromethyl)ethanamine
SMILESCOc1c(C)c(C)c(Br)c(C)c1CCNCCl
InChIInChI=1S/C13H19BrClNO/c1-8-9(2)13(17-4)11(5-6-16-7-15)10(3)12(8)14/h16H,5-7H2,1-4H3
InChIKeyJUXPFGUIXVYUQI-UHFFFAOYSA-N
XLogP3.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.66
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)ethylamino]propanenitrile
CID 115130465
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine
CID 116924825
N'-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]ethane-1,2-diamine
CID 115195356
2-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methylamino]ethanol
CID 115216219
1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
CID 116932278
5-bromo-N-(chloromethyl)-2-methoxy-3,4,6-trimethylaniline
CID 115262775
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one
CID 116927740
5-bromo-N-(3-chloropropyl)-2-methoxy-3,4,6-trimethylaniline
CID 115215467
1-N-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]-2-methylpropane-1,2-diamine
CID 115135975
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3,3-dimethylbutan-1-amine
CID 116925185
1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(hydrazinylmethyl)-N-methylmethanamine
CID 115261045
[1-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]cyclobutyl]methanol
CID 116929655

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(chloromethyl)ethanamine?
The IUPAC name of 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(chloromethyl)ethanamine (CID 115263438) is 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(chloromethyl)ethanamine.
What is the SMILES notation for 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(chloromethyl)ethanamine?
The canonical SMILES for 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(chloromethyl)ethanamine is COc1c(C)c(C)c(Br)c(C)c1CCNCCl.
What is the InChIKey of 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(chloromethyl)ethanamine?
The InChIKey is JUXPFGUIXVYUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO/c1-8-9(2)13(17-4)11(5-6-16-7-15)10(3)12(8)14/h16H,5-7H2,1-4H3.
What are the key properties of 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(chloromethyl)ethanamine?
2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(chloromethyl)ethanamine has a molecular weight of 320.66 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(chloromethyl)ethanamine is sourced from PubChem (CID 115263438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).