4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyaniline

C17H17Cl2NO2 — CID 118456213

IUPAC4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyaniline
SMILESNc1ccc(OC2(c3ccc(Cl)cc3Cl)CCOCC2)cc1
InChIInChI=1S/C17H17Cl2NO2/c18-12-1-6-15(16(19)11-12)17(7-9-21-10-8-17)22-14-4-2-13(20)3-5-14/h1-6,11H,7-10,20H2
InChIKeyDPEZSQLBLLMKTN-UHFFFAOYSA-N
MW338.23 g/mol
LogP4.66
Rot. Bonds3

About 4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyaniline

4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyaniline (PubChem CID 118456213) has the molecular formula C17H17Cl2NO2 and a molecular weight of 338.23 g/mol. Its IUPAC name is 4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyaniline.

Molecular Properties

Compound Name4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyaniline
PubChem CID118456213
Molecular FormulaC17H17Cl2NO2
Molecular Weight338.23 g/mol
Exact Mass337.06
IUPAC Name4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyaniline
SMILESNc1ccc(OC2(c3ccc(Cl)cc3Cl)CCOCC2)cc1
InChIInChI=1S/C17H17Cl2NO2/c18-12-1-6-15(16(19)11-12)17(7-9-21-10-8-17)22-14-4-2-13(20)3-5-14/h1-6,11H,7-10,20H2
InChIKeyDPEZSQLBLLMKTN-UHFFFAOYSA-N
XLogP4.66
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 145196894
4-[1-(2,4-dichlorophenyl)cyclopentyl]oxy-3-fluoroaniline
CID 118456162
N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
CID 126720308
2,4-dichloro-1-[1-(4-nitrophenoxy)cyclohexyl]benzene
CID 118456146
6-[4-(3,5-dichloro-2-pyridinyl)oxan-4-yl]oxypyridin-3-amine
CID 126720271
3,5-dichloro-2-[4-(4-nitrophenoxy)oxan-4-yl]pyridine
CID 126720345
4-(2,4-dichlorophenyl)-N-(4-ethoxyphenyl)oxane-4-carboxamide
CID 100686130
4-(2,5-dichlorophenyl)oxan-4-ol
CID 63220164
1-(cyclobutylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111081399
3-(2,4-dichlorophenyl)oxetan-3-ol
CID 83690306
4-[(4-aminophenoxy)methyl]oxan-4-ol
CID 123445715
4-[(2,4-dichlorophenyl)methoxy]aniline
CID 11579870

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyaniline?
The IUPAC name of 4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyaniline (CID 118456213) is 4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyaniline.
What is the SMILES notation for 4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyaniline?
The canonical SMILES for 4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyaniline is Nc1ccc(OC2(c3ccc(Cl)cc3Cl)CCOCC2)cc1.
What is the InChIKey of 4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyaniline?
The InChIKey is DPEZSQLBLLMKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO2/c18-12-1-6-15(16(19)11-12)17(7-9-21-10-8-17)22-14-4-2-13(20)3-5-14/h1-6,11H,7-10,20H2.
What are the key properties of 4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyaniline?
4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyaniline has a molecular weight of 338.23 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyaniline is sourced from PubChem (CID 118456213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).