5-chloro-N-(chloromethyl)-2-methoxy-3-methylaniline

C9H11Cl2NO — CID 115262707

IUPAC5-chloro-N-(chloromethyl)-2-methoxy-3-methylaniline
SMILESCOc1c(C)cc(Cl)cc1NCCl
InChIInChI=1S/C9H11Cl2NO/c1-6-3-7(11)4-8(12-5-10)9(6)13-2/h3-4,12H,5H2,1-2H3
InChIKeyHIMAAYLIPRVAAG-UHFFFAOYSA-N
MW220.10 g/mol
LogP3.27
Rot. Bonds3

About 5-chloro-N-(chloromethyl)-2-methoxy-3-methylaniline

5-chloro-N-(chloromethyl)-2-methoxy-3-methylaniline (PubChem CID 115262707) has the molecular formula C9H11Cl2NO and a molecular weight of 220.10 g/mol. Its IUPAC name is 5-chloro-N-(chloromethyl)-2-methoxy-3-methylaniline.

Molecular Properties

Compound Name5-chloro-N-(chloromethyl)-2-methoxy-3-methylaniline
PubChem CID115262707
Molecular FormulaC9H11Cl2NO
Molecular Weight220.10 g/mol
Exact Mass219.02
IUPAC Name5-chloro-N-(chloromethyl)-2-methoxy-3-methylaniline
SMILESCOc1c(C)cc(Cl)cc1NCCl
InChIInChI=1S/C9H11Cl2NO/c1-6-3-7(11)4-8(12-5-10)9(6)13-2/h3-4,12H,5H2,1-2H3
InChIKeyHIMAAYLIPRVAAG-UHFFFAOYSA-N
XLogP3.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.10
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-chloro-N-(chloromethyl)-2-methoxy-3-methylaniline 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

N'-(5-chloro-2-methoxy-3-methylphenyl)-2,2-dimethylpropane-1,3-diamine
CID 115199813
N-[(1-aminocyclopropyl)methyl]-5-chloro-2-methoxy-3-methylaniline
CID 115256387
5-(5-chloro-2-methoxy-3-methylanilino)pentan-2-one
CID 115236229
N-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutane-1,4-diamine
CID 115202326
3,5-dichloro-N-ethyl-2-methoxyaniline
CID 82267013
(3,5-dichloro-2-methoxyanilino)methanol
CID 115228694
1-(5-chloro-2-methoxy-3-methylphenyl)-N-methylmethanamine
CID 66679686
5-chloro-2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]-1,3-dimethylbenzene
CID 123242846
2-(5-chloro-2-methoxy-3-methylphenyl)propane-2-thiol
CID 116866596
2-(2-methoxy-3,5-dimethylanilino)ethanol
CID 82491310
3-bromo-5-chloro-2-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43782325
(5-chloro-2-methoxy-3-methylphenyl)-hydrazinylmethanamine
CID 116947459

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(chloromethyl)-2-methoxy-3-methylaniline?
The IUPAC name of 5-chloro-N-(chloromethyl)-2-methoxy-3-methylaniline (CID 115262707) is 5-chloro-N-(chloromethyl)-2-methoxy-3-methylaniline.
What is the SMILES notation for 5-chloro-N-(chloromethyl)-2-methoxy-3-methylaniline?
The canonical SMILES for 5-chloro-N-(chloromethyl)-2-methoxy-3-methylaniline is COc1c(C)cc(Cl)cc1NCCl.
What is the InChIKey of 5-chloro-N-(chloromethyl)-2-methoxy-3-methylaniline?
The InChIKey is HIMAAYLIPRVAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2NO/c1-6-3-7(11)4-8(12-5-10)9(6)13-2/h3-4,12H,5H2,1-2H3.
What are the key properties of 5-chloro-N-(chloromethyl)-2-methoxy-3-methylaniline?
5-chloro-N-(chloromethyl)-2-methoxy-3-methylaniline has a molecular weight of 220.10 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(chloromethyl)-2-methoxy-3-methylaniline is sourced from PubChem (CID 115262707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).