3-chloro-N-[2-(2,5-dichlorophenoxy)ethyl]aniline

C14H12Cl3NO — CID 63505403

IUPAC3-chloro-N-[2-(2,5-dichlorophenoxy)ethyl]aniline
SMILESClc1cccc(NCCOc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C14H12Cl3NO/c15-10-2-1-3-12(8-10)18-6-7-19-14-9-11(16)4-5-13(14)17/h1-5,8-9,18H,6-7H2
InChIKeyVFQXXYKSNQDXOX-UHFFFAOYSA-N
MW316.62 g/mol
LogP5.14
Rot. Bonds5

About 3-chloro-N-[2-(2,5-dichlorophenoxy)ethyl]aniline

3-chloro-N-[2-(2,5-dichlorophenoxy)ethyl]aniline (PubChem CID 63505403) has the molecular formula C14H12Cl3NO and a molecular weight of 316.62 g/mol. Its IUPAC name is 3-chloro-N-[2-(2,5-dichlorophenoxy)ethyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[2-(2,5-dichlorophenoxy)ethyl]aniline
PubChem CID63505403
Molecular FormulaC14H12Cl3NO
Molecular Weight316.62 g/mol
Exact Mass315.00
IUPAC Name3-chloro-N-[2-(2,5-dichlorophenoxy)ethyl]aniline
SMILESClc1cccc(NCCOc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C14H12Cl3NO/c15-10-2-1-3-12(8-10)18-6-7-19-14-9-11(16)4-5-13(14)17/h1-5,8-9,18H,6-7H2
InChIKeyVFQXXYKSNQDXOX-UHFFFAOYSA-N
XLogP5.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.62
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(5-bromo-2-fluorophenoxy)ethyl]-3-chloroaniline
CID 114676990
N-[2-(2,5-dichlorophenoxy)ethyl]-4-fluoroaniline
CID 63505890
3-chloro-N-[2-(2,3-dimethylphenoxy)ethyl]aniline
CID 55195520
3-chloro-N-[2-(3,4-difluorophenoxy)ethyl]aniline
CID 62597196
N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylaniline
CID 54796172
N,N'-bis(3-chlorophenyl)ethane-1,2-diamine
CID 14274750
N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-fluoroaniline
CID 63516051
N'-(3-chlorophenyl)ethane-1,2-diamine
CID 11008376
3-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
CID 62597642
2-[3-(2,5-dichlorophenoxy)propylamino]ethanol
CID 2865584
3-chloro-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]aniline
CID 104561477
3-chloro-N-[2-(2,4-dichlorophenoxy)ethyl]-4-methoxyaniline
CID 54798735

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(2,5-dichlorophenoxy)ethyl]aniline?
The IUPAC name of 3-chloro-N-[2-(2,5-dichlorophenoxy)ethyl]aniline (CID 63505403) is 3-chloro-N-[2-(2,5-dichlorophenoxy)ethyl]aniline.
What is the SMILES notation for 3-chloro-N-[2-(2,5-dichlorophenoxy)ethyl]aniline?
The canonical SMILES for 3-chloro-N-[2-(2,5-dichlorophenoxy)ethyl]aniline is Clc1cccc(NCCOc2cc(Cl)ccc2Cl)c1.
What is the InChIKey of 3-chloro-N-[2-(2,5-dichlorophenoxy)ethyl]aniline?
The InChIKey is VFQXXYKSNQDXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3NO/c15-10-2-1-3-12(8-10)18-6-7-19-14-9-11(16)4-5-13(14)17/h1-5,8-9,18H,6-7H2.
What are the key properties of 3-chloro-N-[2-(2,5-dichlorophenoxy)ethyl]aniline?
3-chloro-N-[2-(2,5-dichlorophenoxy)ethyl]aniline has a molecular weight of 316.62 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(2,5-dichlorophenoxy)ethyl]aniline is sourced from PubChem (CID 63505403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).