2-chloro-5-[(3,4-dichlorophenoxy)methyl]aniline

C13H10Cl3NO — CID 63460490

IUPAC2-chloro-5-[(3,4-dichlorophenoxy)methyl]aniline
SMILESNc1cc(COc2ccc(Cl)c(Cl)c2)ccc1Cl
InChIInChI=1S/C13H10Cl3NO/c14-10-4-2-9(6-12(10)16)18-7-8-1-3-11(15)13(17)5-8/h1-6H,7,17H2
InChIKeyCFZOGIVYSYXOMR-UHFFFAOYSA-N
MW302.59 g/mol
LogP4.81
Rot. Bonds3

About 2-chloro-5-[(3,4-dichlorophenoxy)methyl]aniline

2-chloro-5-[(3,4-dichlorophenoxy)methyl]aniline (PubChem CID 63460490) has the molecular formula C13H10Cl3NO and a molecular weight of 302.59 g/mol. Its IUPAC name is 2-chloro-5-[(3,4-dichlorophenoxy)methyl]aniline.

Molecular Properties

Compound Name2-chloro-5-[(3,4-dichlorophenoxy)methyl]aniline
PubChem CID63460490
Molecular FormulaC13H10Cl3NO
Molecular Weight302.59 g/mol
Exact Mass300.98
IUPAC Name2-chloro-5-[(3,4-dichlorophenoxy)methyl]aniline
SMILESNc1cc(COc2ccc(Cl)c(Cl)c2)ccc1Cl
InChIInChI=1S/C13H10Cl3NO/c14-10-4-2-9(6-12(10)16)18-7-8-1-3-11(15)13(17)5-8/h1-6H,7,17H2
InChIKeyCFZOGIVYSYXOMR-UHFFFAOYSA-N
XLogP4.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.59
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3,4-dichlorophenoxy)methyl]aniline?
The IUPAC name of 2-chloro-5-[(3,4-dichlorophenoxy)methyl]aniline (CID 63460490) is 2-chloro-5-[(3,4-dichlorophenoxy)methyl]aniline.
What is the SMILES notation for 2-chloro-5-[(3,4-dichlorophenoxy)methyl]aniline?
The canonical SMILES for 2-chloro-5-[(3,4-dichlorophenoxy)methyl]aniline is Nc1cc(COc2ccc(Cl)c(Cl)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(3,4-dichlorophenoxy)methyl]aniline?
The InChIKey is CFZOGIVYSYXOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3NO/c14-10-4-2-9(6-12(10)16)18-7-8-1-3-11(15)13(17)5-8/h1-6H,7,17H2.
What are the key properties of 2-chloro-5-[(3,4-dichlorophenoxy)methyl]aniline?
2-chloro-5-[(3,4-dichlorophenoxy)methyl]aniline has a molecular weight of 302.59 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3,4-dichlorophenoxy)methyl]aniline is sourced from PubChem (CID 63460490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).