3-bromo-5-chloro-N-(2,2-dimethoxyethyl)-2-methoxyaniline

C11H15BrClNO3 — CID 55233671

IUPAC3-bromo-5-chloro-N-(2,2-dimethoxyethyl)-2-methoxyaniline
SMILESCOc1c(Br)cc(Cl)cc1NCC(OC)OC
InChIInChI=1S/C11H15BrClNO3/c1-15-10(16-2)6-14-9-5-7(13)4-8(12)11(9)17-3/h4-5,10,14H,6H2,1-3H3
InChIKeyLZSNXMHMUCTOSC-UHFFFAOYSA-N
MW324.60 g/mol
LogP3.14
Rot. Bonds6

About 3-bromo-5-chloro-N-(2,2-dimethoxyethyl)-2-methoxyaniline

3-bromo-5-chloro-N-(2,2-dimethoxyethyl)-2-methoxyaniline (PubChem CID 55233671) has the molecular formula C11H15BrClNO3 and a molecular weight of 324.60 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-(2,2-dimethoxyethyl)-2-methoxyaniline.

Molecular Properties

Compound Name3-bromo-5-chloro-N-(2,2-dimethoxyethyl)-2-methoxyaniline
PubChem CID55233671
Molecular FormulaC11H15BrClNO3
Molecular Weight324.60 g/mol
Exact Mass322.99
IUPAC Name3-bromo-5-chloro-N-(2,2-dimethoxyethyl)-2-methoxyaniline
SMILESCOc1c(Br)cc(Cl)cc1NCC(OC)OC
InChIInChI=1S/C11H15BrClNO3/c1-15-10(16-2)6-14-9-5-7(13)4-8(12)11(9)17-3/h4-5,10,14H,6H2,1-3H3
InChIKeyLZSNXMHMUCTOSC-UHFFFAOYSA-N
XLogP3.14
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.60
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-bromo-5-chloro-N-(2,2-dimethoxyethyl)-2-methoxyaniline 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-5-chloro-2-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43782325
3-bromo-5-chloro-2-methoxy-N-(oxan-4-ylmethyl)aniline
CID 62385204
3-bromo-5-chloro-N-(furan-2-ylmethyl)-2-methoxyaniline
CID 43689281
3-bromo-5-chloro-N-[(5-ethylfuran-2-yl)methyl]-2-methoxyaniline
CID 63431488
3-bromo-5-chloro-2-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 43782333
3-bromo-5-chloro-N-[(2,4-difluorophenyl)methyl]-2-methoxyaniline
CID 43689253
3-bromo-5-chloro-N-[(5-iodofuran-2-yl)methyl]-2-methoxyaniline
CID 43782315
3-bromo-5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-methoxyaniline
CID 79968459
5-bromo-N-(2,2-dimethoxyethyl)-2-methoxyaniline
CID 63697779
methyl 5-[(3-bromo-5-chloro-2-methoxyanilino)methyl]furan-3-carboxylate
CID 104585695
3-bromo-5-chloro-2-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755413
3-bromo-5-chloro-2-methoxy-N-[(5-methyl-2-pyridinyl)methyl]aniline
CID 81311545

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-(2,2-dimethoxyethyl)-2-methoxyaniline?
The IUPAC name of 3-bromo-5-chloro-N-(2,2-dimethoxyethyl)-2-methoxyaniline (CID 55233671) is 3-bromo-5-chloro-N-(2,2-dimethoxyethyl)-2-methoxyaniline.
What is the SMILES notation for 3-bromo-5-chloro-N-(2,2-dimethoxyethyl)-2-methoxyaniline?
The canonical SMILES for 3-bromo-5-chloro-N-(2,2-dimethoxyethyl)-2-methoxyaniline is COc1c(Br)cc(Cl)cc1NCC(OC)OC.
What is the InChIKey of 3-bromo-5-chloro-N-(2,2-dimethoxyethyl)-2-methoxyaniline?
The InChIKey is LZSNXMHMUCTOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClNO3/c1-15-10(16-2)6-14-9-5-7(13)4-8(12)11(9)17-3/h4-5,10,14H,6H2,1-3H3.
What are the key properties of 3-bromo-5-chloro-N-(2,2-dimethoxyethyl)-2-methoxyaniline?
3-bromo-5-chloro-N-(2,2-dimethoxyethyl)-2-methoxyaniline has a molecular weight of 324.60 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-(2,2-dimethoxyethyl)-2-methoxyaniline is sourced from PubChem (CID 55233671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).