2,5-dichloro-4-methyl-N-[(4-propoxyphenyl)methyl]aniline

C17H19Cl2NO — CID 104726150

IUPAC2,5-dichloro-4-methyl-N-[(4-propoxyphenyl)methyl]aniline
SMILESCCCOc1ccc(CNc2cc(Cl)c(C)cc2Cl)cc1
InChIInChI=1S/C17H19Cl2NO/c1-3-8-21-14-6-4-13(5-7-14)11-20-17-10-15(18)12(2)9-16(17)19/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyWPNQTZIHAUAFIB-UHFFFAOYSA-N
MW324.25 g/mol
LogP5.70
Rot. Bonds6

About 2,5-dichloro-4-methyl-N-[(4-propoxyphenyl)methyl]aniline

2,5-dichloro-4-methyl-N-[(4-propoxyphenyl)methyl]aniline (PubChem CID 104726150) has the molecular formula C17H19Cl2NO and a molecular weight of 324.25 g/mol. Its IUPAC name is 2,5-dichloro-4-methyl-N-[(4-propoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2,5-dichloro-4-methyl-N-[(4-propoxyphenyl)methyl]aniline
PubChem CID104726150
Molecular FormulaC17H19Cl2NO
Molecular Weight324.25 g/mol
Exact Mass323.08
IUPAC Name2,5-dichloro-4-methyl-N-[(4-propoxyphenyl)methyl]aniline
SMILESCCCOc1ccc(CNc2cc(Cl)c(C)cc2Cl)cc1
InChIInChI=1S/C17H19Cl2NO/c1-3-8-21-14-6-4-13(5-7-14)11-20-17-10-15(18)12(2)9-16(17)19/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyWPNQTZIHAUAFIB-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

2,5-dichloro-N-[(4-ethoxyphenyl)methyl]-4-methylaniline
CID 104726046
5-bromo-2-chloro-N-[(4-propoxyphenyl)methyl]aniline
CID 63478441
2,5-dichloro-N-[(4-fluorophenyl)methyl]-4-methylaniline
CID 113445808
[4-[(2,5-dichloro-4-methylanilino)methyl]phenyl]methanol
CID 115969675
N-[(4-tert-butylphenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726041
2,5-dichloro-4-methyl-N-(pyridin-4-ylmethyl)aniline
CID 104726372
2,5-dichloro-4-methyl-N-(2-phenoxyethyl)aniline
CID 104726919
4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid
CID 104726007
3-chloro-N-[(4-propoxyphenyl)methyl]aniline
CID 29296989
2-[4-[(2-bromo-5-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 104722812
2,4,5-trichloro-N-[2-(4-ethylphenoxy)ethyl]aniline
CID 54797646
5-[(2,5-dichloro-4-methylanilino)methyl]-2-methoxyphenol
CID 104726290

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-methyl-N-[(4-propoxyphenyl)methyl]aniline?
The IUPAC name of 2,5-dichloro-4-methyl-N-[(4-propoxyphenyl)methyl]aniline (CID 104726150) is 2,5-dichloro-4-methyl-N-[(4-propoxyphenyl)methyl]aniline.
What is the SMILES notation for 2,5-dichloro-4-methyl-N-[(4-propoxyphenyl)methyl]aniline?
The canonical SMILES for 2,5-dichloro-4-methyl-N-[(4-propoxyphenyl)methyl]aniline is CCCOc1ccc(CNc2cc(Cl)c(C)cc2Cl)cc1.
What is the InChIKey of 2,5-dichloro-4-methyl-N-[(4-propoxyphenyl)methyl]aniline?
The InChIKey is WPNQTZIHAUAFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO/c1-3-8-21-14-6-4-13(5-7-14)11-20-17-10-15(18)12(2)9-16(17)19/h4-7,9-10,20H,3,8,11H2,1-2H3.
What are the key properties of 2,5-dichloro-4-methyl-N-[(4-propoxyphenyl)methyl]aniline?
2,5-dichloro-4-methyl-N-[(4-propoxyphenyl)methyl]aniline 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 2,5-dichloro-4-methyl-N-[(4-propoxyphenyl)methyl]aniline is sourced from PubChem (CID 104726150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).