2,5-dichloro-N-[2-(4-methylphenoxy)butyl]aniline

C17H19Cl2NO — CID 54798586

IUPAC2,5-dichloro-N-[2-(4-methylphenoxy)butyl]aniline
SMILESCCC(CNc1cc(Cl)ccc1Cl)Oc1ccc(C)cc1
InChIInChI=1S/C17H19Cl2NO/c1-3-14(21-15-7-4-12(2)5-8-15)11-20-17-10-13(18)6-9-16(17)19/h4-10,14,20H,3,11H2,1-2H3
InChIKeyFDWRNDFATAVNCW-UHFFFAOYSA-N
MW324.25 g/mol
LogP5.57
Rot. Bonds6

About 2,5-dichloro-N-[2-(4-methylphenoxy)butyl]aniline

2,5-dichloro-N-[2-(4-methylphenoxy)butyl]aniline (PubChem CID 54798586) has the molecular formula C17H19Cl2NO and a molecular weight of 324.25 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-(4-methylphenoxy)butyl]aniline.

Molecular Properties

Compound Name2,5-dichloro-N-[2-(4-methylphenoxy)butyl]aniline
PubChem CID54798586
Molecular FormulaC17H19Cl2NO
Molecular Weight324.25 g/mol
Exact Mass323.08
IUPAC Name2,5-dichloro-N-[2-(4-methylphenoxy)butyl]aniline
SMILESCCC(CNc1cc(Cl)ccc1Cl)Oc1ccc(C)cc1
InChIInChI=1S/C17H19Cl2NO/c1-3-14(21-15-7-4-12(2)5-8-15)11-20-17-10-13(18)6-9-16(17)19/h4-10,14,20H,3,11H2,1-2H3
InChIKeyFDWRNDFATAVNCW-UHFFFAOYSA-N
XLogP5.57
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 ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4,5-trichloro-N-(2-phenoxybutyl)aniline
CID 54797577
2-chloro-N-[2-(3-methylphenoxy)butyl]aniline
CID 54796120
2,5-dichloro-N-[1-(4-methylphenyl)propyl]aniline
CID 43098482
1-(2-chloro-5-methylanilino)butan-2-ol
CID 107634619
2-(4-chloro-3-fluorophenoxy)-N-methylbutan-1-amine
CID 82727583
2-chloro-N-(2,2-dimethoxyethyl)-5-methylaniline
CID 107630559
4-chloro-2-methyl-N-(2-methylbutyl)aniline
CID 43093539
2-fluoro-N-(2-phenoxybutyl)aniline
CID 54798251
N-[2-(4-chlorophenoxy)butyl]cyclopropanamine
CID 62454944
1-chloro-4-(1-chlorobutan-2-yloxy)benzene
CID 70462784
2,4-dichloro-N-(2-ethylbutyl)aniline
CID 28521288
2-chloro-1-fluoro-4-pentan-3-yloxybenzene
CID 166779725

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-(4-methylphenoxy)butyl]aniline?
The IUPAC name of 2,5-dichloro-N-[2-(4-methylphenoxy)butyl]aniline (CID 54798586) is 2,5-dichloro-N-[2-(4-methylphenoxy)butyl]aniline.
What is the SMILES notation for 2,5-dichloro-N-[2-(4-methylphenoxy)butyl]aniline?
The canonical SMILES for 2,5-dichloro-N-[2-(4-methylphenoxy)butyl]aniline is CCC(CNc1cc(Cl)ccc1Cl)Oc1ccc(C)cc1.
What is the InChIKey of 2,5-dichloro-N-[2-(4-methylphenoxy)butyl]aniline?
The InChIKey is FDWRNDFATAVNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO/c1-3-14(21-15-7-4-12(2)5-8-15)11-20-17-10-13(18)6-9-16(17)19/h4-10,14,20H,3,11H2,1-2H3.
What are the key properties of 2,5-dichloro-N-[2-(4-methylphenoxy)butyl]aniline?
2,5-dichloro-N-[2-(4-methylphenoxy)butyl]aniline has a molecular weight of 324.25 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2-(4-methylphenoxy)butyl]aniline is sourced from PubChem (CID 54798586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).