N-[4-(2,4-dichlorophenoxy)butyl]-3-(2-ethoxyethoxy)aniline

C20H25Cl2NO3 — CID 54801755

IUPACN-[4-(2,4-dichlorophenoxy)butyl]-3-(2-ethoxyethoxy)aniline
SMILESCCOCCOc1cccc(NCCCCOc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C20H25Cl2NO3/c1-2-24-12-13-25-18-7-5-6-17(15-18)23-10-3-4-11-26-20-9-8-16(21)14-19(20)22/h5-9,14-15,23H,2-4,10-13H2,1H3
InChIKeyRIFZJMZYCJGJPT-UHFFFAOYSA-N
MW398.33 g/mol
LogP5.68
Rot. Bonds12

About N-[4-(2,4-dichlorophenoxy)butyl]-3-(2-ethoxyethoxy)aniline

N-[4-(2,4-dichlorophenoxy)butyl]-3-(2-ethoxyethoxy)aniline (PubChem CID 54801755) has the molecular formula C20H25Cl2NO3 and a molecular weight of 398.33 g/mol. Its IUPAC name is N-[4-(2,4-dichlorophenoxy)butyl]-3-(2-ethoxyethoxy)aniline.

Molecular Properties

Compound NameN-[4-(2,4-dichlorophenoxy)butyl]-3-(2-ethoxyethoxy)aniline
PubChem CID54801755
Molecular FormulaC20H25Cl2NO3
Molecular Weight398.33 g/mol
Exact Mass397.12
IUPAC NameN-[4-(2,4-dichlorophenoxy)butyl]-3-(2-ethoxyethoxy)aniline
SMILESCCOCCOc1cccc(NCCCCOc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C20H25Cl2NO3/c1-2-24-12-13-25-18-7-5-6-17(15-18)23-10-3-4-11-26-20-9-8-16(21)14-19(20)22/h5-9,14-15,23H,2-4,10-13H2,1H3
InChIKeyRIFZJMZYCJGJPT-UHFFFAOYSA-N
XLogP5.68
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.33
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-chlorophenoxy)ethyl]-3-(2-ethoxyethoxy)aniline
CID 54802134
N-butyl-3-(2-ethoxyethoxy)aniline
CID 54801731
N-[2-(2,4-dichlorophenoxy)ethyl]-2-(2-ethoxyethoxy)aniline
CID 54801778
3-chloro-N-[4-(2,4-dichlorophenoxy)butyl]-4-fluoroaniline
CID 54798338
N-[2-(2-tert-butylphenoxy)ethyl]-3-(2-ethoxyethoxy)aniline
CID 54802101
N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylaniline
CID 54796172
3-(2-ethoxyethoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
CID 54801785
N-[4-(2,4-dichlorophenoxy)butyl]-2-methoxyaniline
CID 54798108
N-[(2,4-dichlorophenyl)methyl]-3-heptoxyaniline
CID 54802413
3-butoxy-N-octylaniline
CID 54800685
N-(4-chlorophenyl)-2-[3-(2-ethoxyethoxy)anilino]acetamide
CID 54827734
3-(2-ethoxyethoxy)-N-[[3-(2-ethoxyethoxy)phenyl]methyl]aniline
CID 54802131

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dichlorophenoxy)butyl]-3-(2-ethoxyethoxy)aniline?
The IUPAC name of N-[4-(2,4-dichlorophenoxy)butyl]-3-(2-ethoxyethoxy)aniline (CID 54801755) is N-[4-(2,4-dichlorophenoxy)butyl]-3-(2-ethoxyethoxy)aniline.
What is the SMILES notation for N-[4-(2,4-dichlorophenoxy)butyl]-3-(2-ethoxyethoxy)aniline?
The canonical SMILES for N-[4-(2,4-dichlorophenoxy)butyl]-3-(2-ethoxyethoxy)aniline is CCOCCOc1cccc(NCCCCOc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of N-[4-(2,4-dichlorophenoxy)butyl]-3-(2-ethoxyethoxy)aniline?
The InChIKey is RIFZJMZYCJGJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2NO3/c1-2-24-12-13-25-18-7-5-6-17(15-18)23-10-3-4-11-26-20-9-8-16(21)14-19(20)22/h5-9,14-15,23H,2-4,10-13H2,1H3.
What are the key properties of N-[4-(2,4-dichlorophenoxy)butyl]-3-(2-ethoxyethoxy)aniline?
N-[4-(2,4-dichlorophenoxy)butyl]-3-(2-ethoxyethoxy)aniline has a molecular weight of 398.33 g/mol, XLogP of 5.68, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dichlorophenoxy)butyl]-3-(2-ethoxyethoxy)aniline is sourced from PubChem (CID 54801755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).