3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline

C15H13BrCl3NO — CID 78943842

IUPAC3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline
SMILESCOCc1c(Br)cccc1NCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C15H13BrCl3NO/c1-21-8-10-11(16)3-2-4-14(10)20-7-9-12(17)5-6-13(18)15(9)19/h2-6,20H,7-8H2,1H3
InChIKeyLTKOFFGVQKOVEC-UHFFFAOYSA-N
MW409.54 g/mol
LogP6.17
Rot. Bonds5

About 3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline

3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline (PubChem CID 78943842) has the molecular formula C15H13BrCl3NO and a molecular weight of 409.54 g/mol. Its IUPAC name is 3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline
PubChem CID78943842
Molecular FormulaC15H13BrCl3NO
Molecular Weight409.54 g/mol
Exact Mass406.92
IUPAC Name3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline
SMILESCOCc1c(Br)cccc1NCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C15H13BrCl3NO/c1-21-8-10-11(16)3-2-4-14(10)20-7-9-12(17)5-6-13(18)15(9)19/h2-6,20H,7-8H2,1H3
InChIKeyLTKOFFGVQKOVEC-UHFFFAOYSA-N
XLogP6.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.54
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline
CID 81145860
3-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline
CID 61167368
3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline
CID 63452483
3-bromo-N-(furan-2-ylmethyl)-2-(methoxymethyl)aniline
CID 61167539
3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline
CID 61166179
3-bromo-2-(methoxymethyl)-N-[(5-methylfuran-2-yl)methyl]aniline
CID 61167541
3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline
CID 61166782
3-bromo-2-(methoxymethyl)-N-[(6-methoxy-2-pyridinyl)methyl]aniline
CID 63987060
[5-[[3-bromo-2-(methoxymethyl)anilino]methyl]furan-2-yl]methanol
CID 64591230
3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-(methoxymethyl)aniline
CID 79969747
N-[(2,6-dichlorophenyl)methyl]-2-(methoxymethyl)aniline
CID 43677929
N-[3-bromo-2-(methoxymethyl)phenyl]-N'-tert-butylethane-1,2-diamine
CID 107445429

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline?
The IUPAC name of 3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline (CID 78943842) is 3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline.
What is the SMILES notation for 3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline?
The canonical SMILES for 3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline is COCc1c(Br)cccc1NCc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline?
The InChIKey is LTKOFFGVQKOVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl3NO/c1-21-8-10-11(16)3-2-4-14(10)20-7-9-12(17)5-6-13(18)15(9)19/h2-6,20H,7-8H2,1H3.
What are the key properties of 3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline?
3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline has a molecular weight of 409.54 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline is sourced from PubChem (CID 78943842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).