3-chloro-N-[(3-chloro-4-propoxyphenyl)methyl]-2-methylaniline

C17H19Cl2NO — CID 126144223

IUPAC3-chloro-N-[(3-chloro-4-propoxyphenyl)methyl]-2-methylaniline
SMILESCCCOc1ccc(CNc2cccc(Cl)c2C)cc1Cl
InChIInChI=1S/C17H19Cl2NO/c1-3-9-21-17-8-7-13(10-15(17)19)11-20-16-6-4-5-14(18)12(16)2/h4-8,10,20H,3,9,11H2,1-2H3
InChIKeyZUPYWMSXHTWUHU-UHFFFAOYSA-N
MW324.25 g/mol
LogP5.70
Rot. Bonds6

About 3-chloro-N-[(3-chloro-4-propoxyphenyl)methyl]-2-methylaniline

3-chloro-N-[(3-chloro-4-propoxyphenyl)methyl]-2-methylaniline (PubChem CID 126144223) has the molecular formula C17H19Cl2NO and a molecular weight of 324.25 g/mol. Its IUPAC name is 3-chloro-N-[(3-chloro-4-propoxyphenyl)methyl]-2-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[(3-chloro-4-propoxyphenyl)methyl]-2-methylaniline
PubChem CID126144223
Molecular FormulaC17H19Cl2NO
Molecular Weight324.25 g/mol
Exact Mass323.08
IUPAC Name3-chloro-N-[(3-chloro-4-propoxyphenyl)methyl]-2-methylaniline
SMILESCCCOc1ccc(CNc2cccc(Cl)c2C)cc1Cl
InChIInChI=1S/C17H19Cl2NO/c1-3-9-21-17-8-7-13(10-15(17)19)11-20-16-6-4-5-14(18)12(16)2/h4-8,10,20H,3,9,11H2,1-2H3
InChIKeyZUPYWMSXHTWUHU-UHFFFAOYSA-N
XLogP5.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.25
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126123855
2-[2-chloro-4-[(3-chloro-2-methylanilino)methyl]phenoxy]-N-(2-chlorophenyl)acetamide
CID 4684440
N-[(3-butoxyphenyl)methyl]-3-chloro-2-methylaniline
CID 39432297
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126122980
1-(3-chloro-4-propoxyphenyl)-N-methylmethanamine;hydrochloride
CID 132843394
3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylaniline
CID 126125649
3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylaniline
CID 63419437
3-chloro-2-methyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126127986
3-chloro-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118405
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-propoxyaniline
CID 63453538
3-chloro-N-[(3-methoxyphenyl)methyl]-4-propoxyaniline
CID 60935346
N-[(3-chloro-4-methoxyphenyl)methyl]-3-propoxyaniline
CID 65022702

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-chloro-4-propoxyphenyl)methyl]-2-methylaniline?
The IUPAC name of 3-chloro-N-[(3-chloro-4-propoxyphenyl)methyl]-2-methylaniline (CID 126144223) is 3-chloro-N-[(3-chloro-4-propoxyphenyl)methyl]-2-methylaniline.
What is the SMILES notation for 3-chloro-N-[(3-chloro-4-propoxyphenyl)methyl]-2-methylaniline?
The canonical SMILES for 3-chloro-N-[(3-chloro-4-propoxyphenyl)methyl]-2-methylaniline is CCCOc1ccc(CNc2cccc(Cl)c2C)cc1Cl.
What is the InChIKey of 3-chloro-N-[(3-chloro-4-propoxyphenyl)methyl]-2-methylaniline?
The InChIKey is ZUPYWMSXHTWUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO/c1-3-9-21-17-8-7-13(10-15(17)19)11-20-16-6-4-5-14(18)12(16)2/h4-8,10,20H,3,9,11H2,1-2H3.
What are the key properties of 3-chloro-N-[(3-chloro-4-propoxyphenyl)methyl]-2-methylaniline?
3-chloro-N-[(3-chloro-4-propoxyphenyl)methyl]-2-methylaniline has a molecular weight of 324.25 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-chloro-4-propoxyphenyl)methyl]-2-methylaniline is sourced from PubChem (CID 126144223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).